identifier stringlengths 7 18 | formula stringlengths 5 16 | smiles stringlengths 5 141 | inchikey stringlengths 27 27 | precursor_mz float64 75.1 987 | adduct stringclasses 1
value | collision_energy float64 35 35 | peak_formula dict |
|---|---|---|---|---|---|---|---|
CCMSLIB00000078317 | C17H20FN3O3 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | FHFYDNQZQSQIAI-UHFFFAOYSA-N | 334.156769 | [M+H]+ | 35 | {
"formula": [
"C17N3O3H20F",
"C16N3OH20F",
"C16N2H12",
"C17N3O2H18F",
"C11N2OH9F",
"C12N2OH11F",
"C13NO3H15",
"C14N2H6",
"C11N2OH8F",
"C17N3O2H19F",
"C11NO3H11",
"C14NO3H14",
"C16N3OH19",
"C15N3O2H14F",
"C8N2O2H9F",
"C16N2O3H19",
"C14N3OH14",
"C... |
CCMSLIB00000078318 | C17H20FN3O3 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | FHFYDNQZQSQIAI-UHFFFAOYSA-N | 334.157837 | [M+H]+ | 35 | {
"formula": [
"C17N3O3H20F",
"C16N3OH20F",
"C13N2OH13F",
"C17N3O2H18F",
"C11N2OH9F",
"C13NO3H15",
"C14N2H7",
"C15N2H10",
"C17N3O2H19F",
"C11N2OH7F",
"C16N3OH18F",
"C14N2OH13F",
"C15N2H9",
"C12N2OH9F",
"C11NO3H11",
"C14N3OH15",
"C17O2H17F",
"C16N... |
CCMSLIB00000078325 | C9H12N2S | CCCc1cc(C(N)=S)ccn1 | VRDIULHPQTYCLN-UHFFFAOYSA-N | 181.079117 | [M+H]+ | 35 | {
"formula": [
"C9N2SH12",
"C8NSH11",
"C9N2H10",
"C9N2H11",
"C8NH10",
"C6NSH6",
"C7N2SH7",
"C7N2H6",
"C7N2H5",
"C6NSH7",
"C5N2SH11",
"C7NSH5",
"C5NSH5"
],
"formula_mass_no_adduct": [
181.079395836,
154.068496804,
147.091674772,
148.099499804,
... |
CCMSLIB00000078326 | C19H22F2N4O3 | CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1 | DZZWHBIBMUVIIW-UHFFFAOYSA-N | 393.173273 | [M+H]+ | 35 | {
"formula": [
"C19N4O3H22F2",
"C12N3OH10F2",
"C18N4OH22F2",
"C15N3OH15F2",
"C15N3H7",
"C18N2O2H16",
"C15N3H8",
"C12N2O3H12F",
"C19N3H6",
"C19N3OH12F",
"C19N4O2H20F2",
"C15N2H9F",
"C19N3H16F",
"C15N3OH6F",
"C18OH13F",
"C13O2H11F2",
"C7N4O3H9F",
"... |
CCMSLIB00000078329 | C25H31NO6 | CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C | FBHSPRKOSMHSIF-UHFFFAOYSA-N | 442.22403 | [M+H]+ | 35 | {
"formula": [
"C25NO6H31",
"C23NO5H29",
"C6NO3H7",
"C20NO2H25",
"C10OH10",
"C25NO5H29",
"C23NO4H27",
"C16OH16",
"C23NO5H30",
"C8OH8",
"C6NO2H5",
"C21NO3H25",
"C19OH20",
"C17O5H28",
"C12OH10",
"C9OH10",
"C17OH18",
"C25NO5H30",
"C7NO2H7",
... |
CCMSLIB00000078334 | C17H20N2O2 | CN1C2CCC1CC(OC(=O)C1C=Nc3ccccc31)C2 | RIJFNUHYNBVLOZ-UHFFFAOYSA-N | 285.161377 | [M+H]+ | 35 | {
"formula": [
"C17N2O2H20",
"C8NH13",
"C9NOH5",
"C7H8",
"C7H6",
"C8NOH15",
"C7H10",
"C6NH9",
"C8NH11",
"C6NH11",
"C8NH5",
"C7NH10",
"C2N2O2H7",
"C9NO2H7",
"C7N2H14"
],
"formula_mass_no_adduct": [
285.159754332,
124.11207586799999,
144.044390... |
CCMSLIB00000078341 | C16H13Cl3N2OS | Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 | QXHHHPZILQDDPS-UHFFFAOYSA-N | 386.988694 | [M+H]+ | 35 | {
"formula": [
"C5SH3Cl",
"C16N2OSH13Cl3",
"C8Cl",
"C10H8Cl2",
"C3N2SH2Cl",
"C12SH6Cl",
"C12SH7Cl2",
"C13N2O",
"C15H3Cl3",
"C12SH7Cl",
"C9SH10Cl3",
"C11N2H4Cl",
"C9SH9Cl2",
"C13N2SHCl",
"C12SH7",
"C5SH2",
"C7H4Cl2",
"C2SH4Cl2",
"C5SH3",
"... |
CCMSLIB00000078343 | C21H32O2 | CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C | ORNBQBCIOKFOEO-UHFFFAOYSA-N | 317.247507 | [M+H]+ | 35 | {
"formula": [
"C21OH30",
"C12H14",
"C21H28",
"C21O2H32",
"C21OH31",
"C12H12",
"C10H12",
"C11H14",
"C15OH20",
"C11H16",
"C16H18",
"C18H24",
"C10OH14",
"C11H12",
"C14H16",
"C11H10",
"C10H10",
"C13H16",
"C14H18",
"C12H16",
"C15H16",
... |
CCMSLIB00000078349 | C9H7Cl2N5 | Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1 | ATCGGEJZONJOCL-UHFFFAOYSA-N | 256.016418 | [M+H]+ | 35 | {
"formula": [
"C9N5H7Cl2",
"C7NH3Cl2",
"C8N3H5Cl2",
"C7N2H6Cl2",
"C5N4H3Cl2",
"C7N3H2Cl",
"C9N5HCl",
"C5NH2Cl",
"C5N3H2Cl2",
"C5N4H5Cl2",
"C7NH2Cl",
"C8N2H2Cl2",
"C8N2Cl"
],
"formula_mass_no_adduct": [
256.015127036,
171.971530908,
213.993328972,
... |
CCMSLIB00000078354 | C20H28N2O5 | CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O | GBXSMTUPTTWBMN-UHFFFAOYSA-N | 377.208618 | [M+H]+ | 35 | {
"formula": [
"C20N2O5H28",
"C14NO2H19",
"C17N2O3H22",
"C11NH13",
"C11O5H22",
"C9H8",
"C6NO2H11",
"C9NH11",
"C17N2O3H23",
"C8O3H16",
"C12NO2H15",
"C18O4H24",
"C5NO2H9",
"C14NO2H17",
"C4NO2H7",
"C13N2O2H19",
"C10H10",
"C4N2O2H9",
"C7H6",
... |
CCMSLIB00000078363 | C14H18N2O2 | Cc1cccc(C)c1NC(=O)CN1CCCC1=O | NGHTXZCKLWZPGK-UHFFFAOYSA-N | 247.143829 | [M+H]+ | 35 | {
"formula": [
"C6NO2H7",
"C5NOH7",
"C14N2O2H18",
"C10H6",
"C7N2H12",
"C8H8",
"C12NOH9",
"C5NO2H10",
"C9NH11"
],
"formula_mass_no_adduct": [
126.054954916,
98.060040296,
247.144104268,
127.054226644,
125.10732483599999,
105.069876708,
184.07569036,
... |
CCMSLIB00000078365 | C26H29NO | CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | NKANXQFJJICGDU-UHFFFAOYSA-N | 372.232191 | [M+H]+ | 35 | {
"formula": [
"C26NOH29",
"C10H8",
"C14H9",
"C10H7",
"C24OH22",
"C21OH16",
"C15OH12",
"C14H10",
"C16H14",
"C20H13",
"C15H12",
"C16OH12",
"C20H14",
"C22OH19",
"C20H12",
"C16H13",
"C20OH14",
"C16H12",
"C15OH10",
"C13H10",
"C15H10",
... |
CCMSLIB00000078372 | C27H30Cl2O6 | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl | WOFMFGQZHJDGCX-UHFFFAOYSA-N | 521.148376 | [M+H]+ | 35 | {
"formula": [
"C22O2H23Cl",
"C27O5H28Cl2",
"C19OH18",
"C14O3H27Cl",
"C27O5H29Cl2",
"C20OH21",
"C22O2H24Cl2",
"C25H21Cl",
"C10OH10",
"C16O4H29Cl2",
"C22O3H25Cl",
"C9OH10",
"C12OH10",
"C25H22Cl2",
"C22OH20",
"C22OH21Cl",
"C22O2H22",
"C13OH12",
... |
CCMSLIB00000078391 | C11H12ClNO3S | CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1 | WEQAYVWKMWHEJO-UHFFFAOYSA-N | 274.02951 | [M+H]+ | 35 | {
"formula": [
"C11NO3SH12Cl",
"C11OH5",
"C11NOH11Cl",
"C4NO3H10Cl",
"C11NOH10Cl",
"C11O2H11Cl",
"C4NO2SH7",
"C7NOSH8",
"C4NO3SH8",
"C10OH6Cl",
"C10NO2SH11",
"C9H8",
"C3O2SH2",
"C3O3SH4",
"C3NO3SH7",
"C5NSH10Cl",
"C9H6",
"C2NO3SH6",
"C4O3H8Cl... |
CCMSLIB00000078397 | C17H18FN3O3 | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | MYSWGUAQZAJSOK-UHFFFAOYSA-N | 332.139984 | [M+H]+ | 35 | {
"formula": [
"C17N3O3H18F",
"C16N3OH18F",
"C17N2H12",
"C17N3O2H16F",
"C14N2H6",
"C14N2H7",
"C16N2H10",
"C14N2H8",
"C15N2OH6",
"C16N3OH17",
"C14NO3H15",
"C13NO3H11",
"C11N2O2H13F",
"C12N2OH10F",
"C13N2OH9F",
"C17N3O2H17F",
"C16O2H14",
"C11N2H9F"... |
CCMSLIB00000078398 | C17H9Cl3N4O2 | N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl | ZSZFUDFOPOMEET-UHFFFAOYSA-N | 406.984558 | [M+H]+ | 35 | {
"formula": [
"C15N4O2H8Cl3",
"C16N3O2H8Cl3",
"C17N4O2H9Cl3",
"C7N4O2H6Cl3",
"C16N3O2H9Cl3",
"C13NH6Cl3",
"C16OH3Cl",
"C8N3O2H5Cl2",
"C13N4Cl",
"C10NH9Cl3",
"C13NH5Cl",
"C14NOH7Cl3",
"C17N2O2Cl",
"C7N4O2H6Cl",
"C14NOH7Cl",
"C15N4HCl",
"C14N2OH2Cl2",... |
CCMSLIB00000078400 | C24H20Cl2N2OS | Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1 | ZCJYUTQZBAIHBS-UHFFFAOYSA-N | 455.075348 | [M+H]+ | 35 | {
"formula": [
"C13SH10",
"C24N2OSH20Cl2",
"C7NOH15Cl2",
"C13H10",
"C6N2OH14Cl2",
"C12SH7",
"C13H8",
"C18NOH",
"C13H9",
"C9NSH13",
"C13SH8",
"C15N2H4",
"C20N",
"C13SH9",
"C6NOH12Cl2",
"C18H15Cl",
"C9N2SH11Cl2",
"C13H10Cl",
"C8H6Cl2",
"C10... |
CCMSLIB00000078411 | C19H25N5O4 | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | VCKUSRYTPJJLNI-UHFFFAOYSA-N | 388.198639 | [M+H]+ | 35 | {
"formula": [
"C19N5O4H25",
"C14N5O2H19",
"C12N4O2H14",
"C10N4O2H12",
"C18N4H18",
"C18OH15",
"C11N4O2H10",
"C11N4O2H11",
"C14N4O2H16",
"C18N5O4H22",
"C14N5O2H17",
"C12N4O2H12",
"C18N5O4H21",
"C11N4O2H12",
"C5N4OH9",
"C13N5O2H16",
"C11NO3H11",
"C... |
CCMSLIB00000078414 | C20H24FN3O4 | CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1 | MGQLHRYJBWGORO-UHFFFAOYSA-N | 390.184052 | [M+H]+ | 35 | {
"formula": [
"C19N2O4H19F",
"C20N3O4H24F",
"C19N2O4H20F",
"C14N2OH12F",
"C18N2O2H19F",
"C18N2H12",
"C20N2H14",
"C19N2H14",
"C20N2OH15",
"C17N2O2H15F",
"C20N3O3H22F",
"C17N2OH10",
"C18N3O4H19F",
"C13NO4H18F",
"C16N2O2H13F",
"C18N2OH10",
"C17N2OH12",... |
CCMSLIB00000078416 | C22H29N3O4S | O=C(CS(=O)Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1 | KMZQAVXSMUKBPD-UHFFFAOYSA-N | 432.195923 | [M+H]+ | 35 | {
"formula": [
"C19O4SH26",
"C22N3O4SH29",
"C11N2OH16",
"C20N3O3H21",
"C11NO3SH13",
"C11N2OH15",
"C6NO2SH8",
"C8NO4H19",
"C21NO4H22",
"C6NOH8",
"C14NO3H10",
"C6NH11",
"C12N2O2H13",
"C22N3O3SH27",
"C16N2O2H20",
"C10NOH10",
"C8NO4H16",
"C11NO2SH11"... |
CCMSLIB00000078419 | C13H15NO3 | CCOC(=O)c1c(C)n(C)c2ccc(O)cc12 | YTBNTDMBGXAOCG-UHFFFAOYSA-N | 234.112488 | [M+H]+ | 35 | {
"formula": [
"C11NO2H9",
"C13NO3H15",
"C10NOH11",
"C10NOH10",
"C11NO3H11",
"C9NOH8",
"C10NOH9",
"C12NOH15",
"C9NOH7",
"C11NO3H10",
"C13NO3H14",
"C6O3H11",
"C9NOH9",
"C11NO2H8",
"C13NO2H13",
"C10NH9",
"C10NOH8",
"C7O3H10",
"C10NO2H6",
"C... |
CCMSLIB00000078423 | C27H34N2O7 | CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O | UWWDHYUMIORJTA-UHFFFAOYSA-N | 499.245544 | [M+H]+ | 35 | {
"formula": [
"C14NO2H19",
"C27N2O7H34",
"C11O5H22",
"C11NH13",
"C9H8",
"C6NO2H11",
"C9NH11",
"C12NO4H15",
"C11NO2H13",
"C24N2O5H28",
"C12NO4H13",
"C8O3H16",
"C4NO2H7",
"C25O6H29",
"C13N2O2H19",
"C4N2O2H9",
"C9O5H17",
"C7H6",
"C6O3H14",
... |
CCMSLIB00000078427 | C22H29NO5 | CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C | LORDFXWUHHSAQU-UHFFFAOYSA-N | 388.212036 | [M+H]+ | 35 | {
"formula": [
"C10O4H10",
"C20O5H22",
"C10H10",
"C10O5H12",
"C20O5H23",
"C8O3H9",
"C22NO5H29",
"C9O3H12",
"C8O3H7",
"C9O5H9",
"C17H9",
"C8O2H10",
"C9O3H10",
"C19NO5H22",
"C9NO4H10",
"C10H8",
"C8O2H9",
"C9H7",
"C7H6",
"C7O3H6",
"C7O2H... |
CCMSLIB00000078429 | C14H22N2O2 | CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1 | XSVMFMHYUFZWBK-UHFFFAOYSA-N | 251.175404 | [M+H]+ | 35 | {
"formula": [
"C12NO2H15",
"C14N2O2H22",
"C11N2O2H15",
"C8OH8",
"C8H8",
"C9OH10",
"C8H6",
"C4N2O2H12",
"C11NOH15",
"C9O2H8",
"C11NH15",
"C10OH12",
"C7H6",
"C8OH7",
"C10H10",
"C10H20",
"C4NOH7",
"C10NH11",
"C4NO2",
"C11N2O2H16",
"C11N... |
CCMSLIB00000078434 | C20H23NO4 | O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5 | DQCKKXVULJGBQN-UHFFFAOYSA-N | 342.170135 | [M+H]+ | 35 | {
"formula": [
"C20NO4H23",
"C20NO3H21",
"C17NO2H16",
"C16NO3H15",
"C20NO3H22",
"C18NO2H19",
"C14NO2H13",
"C20OH14",
"C17NO3H15",
"C13O2H10",
"C19NO2H21",
"C14O2H10",
"C11O2H8",
"C10O4H16",
"C17NO2H17",
"C15NO2H13",
"C13NO2H9",
"C14O3H10",
"C... |
CCMSLIB00000078443 | C23H30FN3 | CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1 | XVGOZDAJGBALKS-UHFFFAOYSA-N | 368.249451 | [M+H]+ | 35 | {
"formula": [
"C23N3H30F",
"C19N2H21F",
"C19N2H22F",
"C21N2H23F",
"C14N2H13F",
"C23H22",
"C21N2H24F",
"C6NH11",
"C17N2H19F",
"C21N2H25F",
"C18N2H19F",
"C14N2H11F",
"C19N2H19F",
"C21N3H23F",
"C19N3H21F",
"C23N3H28F",
"C20H14",
"C14N2H12F",
"C... |
CCMSLIB00000078456 | C22H31N3O6S2 | CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12 | SNUDIPVBUUXCDG-UHFFFAOYSA-N | 498.172791 | [M+H]+ | 35 | {
"formula": [
"C22N3O6S2H31",
"C12N3O2S2H15",
"C12N3OS2H13",
"C6N2SH8",
"C18O5S2H23",
"C11N3S2H15",
"C6N2SH9",
"C8NSH9",
"C14N3OSH11",
"C9NO2SH9",
"C12N2O5SH14",
"C21N3O5S2H29",
"C20O2H8",
"C21NO6H19",
"C12N2O3S2H15",
"C17N2O6S2H31",
"C6NOSH5",
... |
CCMSLIB00000078475 | C18H19ClN4 | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | QZUDBNBUXVUHMW-UHFFFAOYSA-N | 327.136444 | [M+H]+ | 35 | {
"formula": [
"C18N4H19Cl",
"C15N3H12Cl",
"C13N2H7",
"C17N3H14Cl",
"C14N4H2",
"C15N3H13Cl",
"C13N2H8",
"C16N4H5",
"C16N4H13Cl",
"C18N4H17Cl",
"C15N3H12",
"C16N3H11Cl",
"C13H14Cl",
"C12N3H6Cl",
"C13N3H8Cl",
"C14N4H",
"C13N3H7Cl",
"C12NH13Cl",
... |
CCMSLIB00000078478 | C17H18F3N3O3 | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 | XBJBPGROQZJDOJ-UHFFFAOYSA-N | 370.137024 | [M+H]+ | 35 | {
"formula": [
"C17N3O3H18F3",
"C16N2H10F2",
"C16N3OH18F3",
"C11N2OH7F2",
"C16NO2H12F",
"C14N2H7F",
"C14N3OH14F2",
"C12N2OH9F3",
"C13N2OH10F2",
"C7NO3H9F2",
"C15NH8F2",
"C14NO3H12F2",
"C14N2H6",
"C13NOH7F",
"C11NO3H7",
"C17N3O2H16F3",
"C16N2O3H17F2",... |
CCMSLIB00000078488 | C19H27NO3 | CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1 | OELFLUMRDSZNSF-UHFFFAOYSA-N | 318.206116 | [M+H]+ | 35 | {
"formula": [
"C9NO2H11",
"C8NH9",
"C9H16",
"C19NO3H27",
"C18NOH25",
"C10OH16",
"C13H10",
"C19NO2H25",
"C5O3H12",
"C9O2H8",
"C18NOH26",
"C9OH6",
"C8H6",
"C9O2H13",
"C7OH6",
"C14NOH10",
"C18OH9",
"C19NO3H5",
"C4H9",
"C7NOH7",
"C7NO2H1... |
CCMSLIB00000078495 | C20H24N2O2 | C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 | LOUPRKONTZGTKE-UHFFFAOYSA-N | 325.191254 | [M+H]+ | 35 | {
"formula": [
"C20N2O2H24",
"C10NOH9",
"C20N2OH22",
"C11NOH9",
"C16N2OH16",
"C12NOH11",
"C13NOH11",
"C12NOH9",
"C16N2OH14",
"C11NO2H10",
"C11NOH10",
"C10NOH15",
"C18NOH17",
"C16N2OH15",
"C15NOH13",
"C11NOH11",
"C12N2OH10",
"C18N2OH18",
"C18N... |
CCMSLIB00000078496 | C21H23NO4S | CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1 | ODUOJXZPIYUATO-UHFFFAOYSA-N | 386.140533 | [M+H]+ | 35 | {
"formula": [
"C17OSH16",
"C19NO3SH21",
"C7H6",
"C17OH14",
"C20OH13",
"C10OH8",
"C19NO3SH22",
"C19NO2SH19",
"C15O4SH21",
"C16H14",
"C10OSH10",
"C16O4H14",
"C11OH8",
"C9H8",
"C18O4H18",
"C13NOSH17",
"C21NO4SH23",
"C19NO2SH20",
"C19H12",
"... |
CCMSLIB00000078504 | C22H22N2O8 | C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12 | XIYOPDCBBDCGOE-UHFFFAOYSA-N | 443.143463 | [M+H]+ | 35 | {
"formula": [
"C22NO8H19",
"C22N2O8H22",
"C7N2O5H8",
"C21N2O8H18",
"C22NO8H21",
"C21H4",
"C19NOH8",
"C9N2O6H14",
"C18H7",
"C10OH10",
"C8N2O4H10",
"C7N2OH6",
"C22O7",
"C8N2O6H8",
"C21N2O2H6",
"C19N2O8H7",
"C17N2O3H10",
"C8N2O4H12",
"C9NO4H9",... |
CCMSLIB00000078511 | C23H30O6 | CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C | ITRJWOMZKQRYTA-UHFFFAOYSA-N | 403.211975 | [M+H]+ | 35 | {
"formula": [
"C23O6H30",
"C11OH14",
"C21O4H26",
"C21O5H28",
"C23O5H28",
"C21O3H24",
"C19O3H24",
"C21O5H29",
"C17H16",
"C11H12",
"C21O4H27",
"C19O2H22",
"C19O3H22",
"C19O2H23",
"C20O3H24",
"C17O2H21",
"C8OH8",
"C8H8",
"C17OH20",
"C16O2H1... |
CCMSLIB00000078515 | C22H24N2O8 | CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12 | NWXMGUDVXFXRIG-UHFFFAOYSA-N | 445.161255 | [M+H]+ | 35 | {
"formula": [
"C22NO7H19",
"C22N2O8H24",
"C22N2O7H22",
"C22NO8H21",
"C22NO7H20",
"C22NO8H22",
"C22NO6H17",
"C13O2H12",
"C21N2O7H19",
"C16O4H12",
"C19O5H12",
"C6NO2H7",
"C12O2H11",
"C21N2O8H21",
"C16O4H10",
"C7NO3H7",
"C5NOH7",
"C18O8H19",
"C... |
CCMSLIB00000078521 | C25H32ClFO5 | CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C | CBGUOGMQLZIXBE-UHFFFAOYSA-N | 467.198914 | [M+H]+ | 35 | {
"formula": [
"C22O2H23Cl",
"C22O3H25Cl",
"C13O3H23Cl",
"C14O3H27Cl",
"C14O3H26Cl",
"C10OH10",
"C22OH22ClF",
"C22O2H24ClF",
"C12OH10",
"C14O3H25Cl",
"C22O2H24Cl",
"C22O3H26Cl",
"C21OH22",
"C21OH23Cl",
"C12O2H10",
"C16O3H25Cl",
"C22O2H22",
"C22OH... |
CCMSLIB00000078522 | C16H19BrN2 | CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 | ZDIGNSYAACHWNL-UHFFFAOYSA-N | 319.080566 | [M+H]+ | 35 | {
"formula": [
"C14NH12Br",
"C13N2H12Br",
"C16N2H19Br",
"C14NH13Br",
"C12NH8",
"C13NH9",
"C12NH8Br",
"C14NH11",
"C12NH7Br",
"C8NH7",
"C7H5Br",
"C14NH12",
"C16H4Br",
"C8NH6",
"C11H4Br",
"C6N2H14Br",
"C10NH4Br",
"C12NH7",
"C14NH10Br",
"C15H... |
CCMSLIB00000078533 | C19H19N3O6 | COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | FAIIFDPAEUKBEP-UHFFFAOYSA-N | 386.133209 | [M+H]+ | 35 | {
"formula": [
"C16N3O5H11",
"C17O6H11",
"C16N3O5H12",
"C19N3O6H19",
"C15N3O4H7",
"C19NOH7",
"C16N3O6H13",
"C10N2O4H8",
"C15N3O4H8",
"C13NO6H13",
"C18N3O2H5",
"C14N2O2H8",
"C15N3O5H10",
"C16N3O4H10",
"C15N2O3H8",
"C15N2O6H9",
"C13NO6H12",
"C13NO6... |
CCMSLIB00000078540 | C45H57NO14 | COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C | BMQGVNUXMIRLCK-UHFFFAOYSA-N | 836.385182 | [M+H]+ | 35 | {
"formula": [
"C40NH28",
"C31O9H38",
"C10NO5H11",
"C24O7H32",
"C37O3H31",
"C22O5H28",
"C45NO14H57",
"C9NO3H11",
"C21O4H24",
"C7OH4",
"C17OH16",
"C29O7H32",
"C20O2H18",
"C9OH8",
"C20O3H22",
"C18H18",
"C23NO14H41",
"C22O4H26",
"C10O3H8",
"... |
CCMSLIB00000078546 | C25H28N8O2 | CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C | LTXREWYXXSTFRX-UHFFFAOYSA-N | 473.24173 | [M+H]+ | 35 | {
"formula": [
"C25N8O2H28",
"C18N7O2H17",
"C21N8O2H23",
"C17N7O2H16",
"C21N7O2H20",
"C17N7O2H15",
"C21N7O2H21",
"C24N3OH18",
"C11N6O2H14",
"C8N7H10",
"C16N7O2H14",
"C19N7O2H16",
"C17N6O2H15",
"C19N7O2H17",
"C25N7H22",
"C16N3H11",
"C25N6H20",
"C2... |
CCMSLIB00000078550 | C27H29NO10 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 | STQGQHZAVUOBTE-UHFFFAOYSA-N | 528.184692 | [M+H]+ | 35 | {
"formula": [
"C22NO2H10",
"C21O6H14",
"C26H9",
"C18O5H9",
"C21O6H15",
"C21O7H16",
"C6NO2H11",
"C11NO10H16",
"C25H6",
"C6O2H8",
"C20NO6H14",
"C21O7H17",
"C18O4H12",
"C27NO10H29",
"C10H10",
"C19O4H10",
"C20O6H11",
"C20O5H14",
"C8O2H6",
"C... |
CCMSLIB00000078552 | C21H25ClN2O3 | O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1 | YWGDOWXRIALTES-UHFFFAOYSA-N | 389.163269 | [M+H]+ | 35 | {
"formula": [
"C12NH8Cl",
"C21N2O3H25Cl",
"C12NH8",
"C8NO3H10Cl",
"C9NO2H15",
"C10N2O3H6",
"C9O3H11",
"C9NO3H15",
"C9NO2H16",
"C12OH9Cl",
"C8NH13",
"C9O3H9",
"C13H15",
"C10H13Cl",
"C10N2OH2Cl",
"C9OH7Cl",
"C11NOH23",
"C7N2O3H10Cl",
"C10NO2HC... |
CCMSLIB00000078556 | C22H31N3O5 | COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC | RCUDFXMNPQNBDU-UHFFFAOYSA-N | 418.233648 | [M+H]+ | 35 | {
"formula": [
"C15NOH10",
"C22N3O5H31",
"C11O3H9",
"C11O3H12",
"C12O2H21",
"C10N3O3H11",
"C11O4H9",
"C10O2H9",
"C10O3H9",
"C10O4H6",
"C9N3O2H8",
"C17N2O4H22",
"C9O3H6",
"C9O2H6",
"C6N2O5H13",
"C10O3H6",
"C10O3H7",
"C11O3H8",
"C14N2OH10",
... |
CCMSLIB00000078557 | C25H20N4O5 | CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 | KGSXMPPBFPAXLY-UHFFFAOYSA-N | 457.150646 | [M+H]+ | 35 | {
"formula": [
"C15N2OH8",
"C22H14",
"C14N2H10",
"C25N4O5H20",
"C15N2O2H10",
"C13NH9",
"C10N4O3H9",
"C25N4O4H18",
"C12N4O4H15",
"C25NO5H16",
"C16N2O2H14",
"C23N4O5H16",
"C25N4O4H19",
"C9N4O2H11",
"C10N4O4H11",
"C8N2O2H4",
"C23N4O4H15",
"C22N4OH12... |
CCMSLIB00000078560 | C20H27N | CCN(CCCc1ccccc1)CCCc1ccccc1 | ZPFXAOWNKLFJDN-UHFFFAOYSA-N | 282.221626 | [M+H]+ | 35 | {
"formula": [
"C20NH27",
"C7H6",
"C11NH17",
"C9H10",
"C11NH15",
"C7H7",
"C18NH23",
"C9H8",
"C14H12",
"C10H10",
"C12NH17",
"C8H6",
"C10NH13",
"C13NH20",
"C9H9"
],
"formula_mass_no_adduct": [
282.22162631599997,
91.054226644,
164.143375996,
... |
CCMSLIB00000078561 | C19H21ClFN3O3 | NC1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 | QFFGVLORLPOAEC-UHFFFAOYSA-N | 394.133942 | [M+H]+ | 35 | {
"formula": [
"C19N2O3H18ClF",
"C14N2OH12ClF",
"C18N3O3H18ClF",
"C19N2O3H19ClF",
"C18N2OH18ClF",
"C19N3O3H21ClF",
"C15N2O3H12ClF",
"C13N2O3H13Cl",
"C13N2OH10ClF",
"C11N2OH7ClF",
"C15N2OH13ClF",
"C14NO3H14Cl",
"C17N2O3H19Cl",
"C18NO3H20Cl",
"C19N3O2H19ClF",
... |
CCMSLIB00000078569 | C10H12ClNO2 | NCC(CC(=O)O)c1ccc(Cl)cc1 | KPYSYYIEGFHWSV-UHFFFAOYSA-N | 214.064285 | [M+H]+ | 35 | {
"formula": [
"C9H7Cl",
"C10O2H9Cl",
"C10NOH10Cl",
"C7NH10Cl",
"C9H7",
"C10OH7Cl",
"C10NO2H12Cl",
"C9H6",
"C10O2H10Cl",
"C10NH8Cl",
"C7H5Cl",
"C10OH8Cl",
"C10NH8",
"C8OH7Cl",
"C8NH8",
"C10O2H4",
"C7H6",
"C6OH11Cl",
"C4NOH8",
"C9NO",
... |
CCMSLIB00000078570 | C22H19ClO3 | O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1 | BSJMWHQBCZFXBR-UHFFFAOYSA-N | 367.109549 | [M+H]+ | 35 | {
"formula": [
"C22O3H19Cl",
"C16O3H14",
"C11O3H6",
"C11O3H8",
"C22O2H17Cl",
"C17H16Cl",
"C16O2H12",
"C11O2H6",
"C7H5Cl",
"C12H11Cl",
"C10O2H6",
"C22OH15Cl",
"C15OH12",
"C13O3H8",
"C12H10Cl",
"C14OH10",
"C10OH6",
"C13H10",
"C13O2H8",
"C11... |
CCMSLIB00000078573 | C30H37NO4 | CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C | OOLLAFOLCSJHRE-UHFFFAOYSA-N | 476.279535 | [M+H]+ | 35 | {
"formula": [
"C30NO4H37",
"C28NO2H33",
"C9NH11",
"C18OH20",
"C28NO2H34",
"C20O2H22",
"C23O4H33",
"C23NH24",
"C25NOH27",
"C26NOH30",
"C8NH11",
"C18OH19",
"C20O3H27",
"C18OH21",
"C10NH13",
"C20OH20",
"C21NOH23",
"C19NH21",
"C6O3H14",
"C19... |
CCMSLIB00000078577 | C19H21FN2O4 | CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | JYJTVFIEFKZWCJ-UHFFFAOYSA-N | 361.157166 | [M+H]+ | 35 | {
"formula": [
"C19N2O4H21F",
"C19N2O3H19F",
"C19N2O3H20F",
"C16N2O2H11F",
"C16N2O3H13F",
"C17N2OH8",
"C19N2O2H17F",
"C17N2O2H15F",
"C16NO4H13",
"C19NO4H19",
"C14NO4H11",
"C12NO4H6",
"C13N2O2H7F",
"C14N2O2H11F",
"C15N2O2H11F",
"C19N2O2H13",
"C18N2O2H... |
CCMSLIB00000078578 | C9H9N3O2S2 | Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | JNMRHUJNCSQMMB-UHFFFAOYSA-N | 256.022522 | [M+H]+ | 35 | {
"formula": [
"C6NO2SH5",
"C9N3O2S2H9",
"C6NOH5",
"C9NO2H2",
"C6NS2H7",
"C6NH5",
"C3N2SH4",
"C9N3SH7",
"C3N2O2S2H2",
"C2N2OSH8",
"C6NH7",
"C3NOS2H9",
"C5N3",
"C5N2S2H3",
"C2O2S",
"C6NH6",
"C5NO",
"C2N3O2H8",
"C2NO2SH6",
"C9N3H7"
],
"... |
CCMSLIB00000078579 | C7H10ClN3O3 | Cc1ncc([N+](=O)[O-])n1CC(O)CCl | IPWKIXLWTCNBKN-UHFFFAOYSA-N | 220.048345 | [M+H]+ | 35 | {
"formula": [
"C7N3O3H10Cl",
"C4N3O2H5",
"C7H9Cl",
"C4N3OH4",
"C3OH5Cl",
"C3N3O",
"C5N2H4Cl",
"C5NO3H7",
"C7N2OH10",
"C5N2H6",
"C6N2OH8",
"C5NOH2Cl",
"C7N2OH10Cl",
"C7N2O2H7Cl",
"C5OCl",
"C5O2H5Cl",
"C6H7Cl",
"C5O2H7"
],
"formula_mass_no_add... |
CCMSLIB00000078589 | C27H33N3O6S | COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C | LLJFMFZYVVLQKT-UHFFFAOYSA-N | 528.216283 | [M+H]+ | 35 | {
"formula": [
"C20N2O5SH22",
"C24NO3SH21",
"C8O2SH6",
"C20NO5SH19",
"C12NO2H11",
"C20NO3H19",
"C26N3SH18",
"C10OH10",
"C11N3O4SH23",
"C23NO5H16",
"C11NOH11",
"C9H8",
"C11O2H10",
"C27N3O6SH33",
"C8H6",
"C7N3O4H12",
"C10O2H8",
"C12NO3H11",
"C2... |
CCMSLIB00000078590 | C23H27N | CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12 | ABJKWBDEJIDSJZ-UHFFFAOYSA-N | 318.221626 | [M+H]+ | 35 | {
"formula": [
"C11H8",
"C23NH27",
"C11H14",
"C11H15",
"C12NH17",
"C10H11",
"C9H6",
"C12NH11",
"C22H22",
"C9H10",
"C8H8",
"C9H8",
"C18H14",
"C8H10",
"C22H23",
"C12NH18",
"C11H6",
"C9H7",
"C11NH14",
"C10H10",
"C10NH14"
],
"formula_... |
CCMSLIB00000078592 | C21H21N | CN(CC=Cc1ccccc1)Cc1cccc2ccccc12 | OZGNYLLQHRPOBR-UHFFFAOYSA-N | 288.176453 | [M+H]+ | 35 | {
"formula": [
"C11H8",
"C9H8",
"C21NH21",
"C9H6",
"C12NH11",
"C10NH11",
"C7H6",
"C10NH8",
"C13H8",
"C20H16",
"C8NH8",
"C11H6",
"C20H17",
"C11H7",
"C14H10",
"C12NH13",
"C10H8"
],
"formula_mass_no_adduct": [
141.069876708,
117.069876708,
... |
CCMSLIB00000078594 | C21H25NO | CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 | GIJXKZJWITVLHI-UHFFFAOYSA-N | 308.202728 | [M+H]+ | 35 | {
"formula": [
"C21NOH25",
"C13H10",
"C13H8",
"C12H7",
"C8NOH15",
"C13H9",
"C8NOH13",
"C6NH11",
"C12H8",
"C12NH10",
"C12H6",
"C7NOH11",
"C6NH9",
"C6NOH9",
"C11H6",
"C11NOH4",
"C10H19",
"C8NH12",
"C13H4",
"C13H7"
],
"formula_mass_no_ad... |
CCMSLIB00000078598 | C14H12FNO3 | CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 | DPSPPJIUMHPXMA-UHFFFAOYSA-N | 262.088562 | [M+H]+ | 35 | {
"formula": [
"C14NO2H10F",
"C14NO3H12F",
"C11NO2H4F",
"C14NO2H11F",
"C11NO3H6F",
"C14NOH4",
"C13NH3",
"C14NO2H6",
"C14NO3H7",
"C13NH10F",
"C9NH4F",
"C11NH10F",
"C13NOH10F",
"C10O3H6",
"C12NO2H6F",
"C14NO3H8",
"C14NH6",
"C11NH6F",
"C12O3H8",... |
CCMSLIB00000078602 | C20H23N5O6S | CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O | JTWOMNBEOCYFNV-UHFFFAOYSA-N | 462.145386 | [M+H]+ | 35 | {
"formula": [
"C13O3H13",
"C14O4H13",
"C10N2OH10",
"C12N2SH14",
"C20N5O6SH23",
"C4N3O2H7",
"C7N5O5H12",
"C14N4O4H14",
"C7NH7",
"C6N4H3",
"C5N4O3H11",
"C6NO2SH9",
"C4N4O5H7",
"C12NO3H13",
"C15N3O2SH17",
"C4N2O2H4",
"C5N4OSH9",
"C2N3O2H8",
"C1... |
CCMSLIB00000078604 | C18H21NO | OC(c1ccccc1)(c1ccccc1)C1CCNCC1 | ZMISODWVFHHWNR-UHFFFAOYSA-N | 268.170715 | [M+H]+ | 35 | {
"formula": [
"C18NH19",
"C18NH20",
"C18NOH21",
"C11H10",
"C13H10",
"C10H7",
"C9NH9",
"C14H12",
"C8H8",
"C7H6",
"C10H8",
"C9NH7",
"C13H9",
"C9H6",
"C9H8",
"C17H16",
"C13H8",
"C16H12",
"C17H14",
"C8H6",
"C16H14",
"C12NH13",
"C... |
CCMSLIB00000078608 | C15H23NO | CCC1(c2cccc(O)c2)CCCCN(C)C1 | JLICHNCFTLFZJN-UHFFFAOYSA-N | 234.185241 | [M+H]+ | 35 | {
"formula": [
"C15NOH23",
"C7OH6",
"C9OH8",
"C10OH10",
"C11OH12",
"C8OH8",
"C10OH9",
"C9OH7",
"C9OH10",
"C8H8",
"C8NH15",
"C8H12",
"C8H6",
"C7H10",
"C10OH11",
"C9H8",
"C10OH8",
"C12OH14",
"C9OH6",
"C7NH13",
"C10H8",
"C9H10",
... |
CCMSLIB00000078617 | C19H24N4O2 | N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1 | XDRYMKDFEDOLFX-UHFFFAOYSA-N | 341.197418 | [M+H]+ | 35 | {
"formula": [
"C19N4O2H24",
"C19N3O2H21",
"C7N2OH8",
"C7NOH5",
"C19N3O2H22",
"C8N2OH8",
"C12N2OH16",
"C19N2O2H18",
"C8NOH5",
"C12NOH13",
"C7N2OH7",
"C11H4",
"C18N4OH19",
"C4N3H4",
"C4N4O2H12",
"C9O2H9",
"C9N2OH10",
"C7N2OH6",
"C9NOH7",
"... |
CCMSLIB00000078620 | C20H21N3O7S | CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21 | LSNWBKACGXCGAJ-UHFFFAOYSA-N | 448.118866 | [M+H]+ | 35 | {
"formula": [
"C17O5SH15",
"C19O5SH17",
"C18N3O4H10",
"C3N3O7H6",
"C17N3O4SH17",
"C6N2OH4",
"C7N2H8",
"C7O3SH4",
"C20N3O4H12",
"C8N3OH9",
"C7N2H10",
"C5N2H6",
"C20N3O7SH21",
"C9NO3SH7",
"C14N3O7H11",
"C15N3O3SH11",
"C10N3OH13",
"C20N3O4H14",
... |
CCMSLIB00000078623 | C19H19ClN2 | Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 | JAUOIFJMECXRGI-UHFFFAOYSA-N | 311.131836 | [M+H]+ | 35 | {
"formula": [
"C19N2H19Cl",
"C19NH16",
"C19NH15",
"C19NH16Cl",
"C18NH16Cl",
"C19NH17",
"C17NH13Cl",
"C18NH13Cl",
"C18NH14Cl",
"C18NH13",
"C19NH17Cl",
"C17N2H16Cl",
"C19NH14Cl",
"C18NH12",
"C17NH12Cl",
"C17NH12",
"C16NH11Cl",
"C17N2H13Cl",
"C... |
CCMSLIB00000078631 | C24H30N2O2 | CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O | XFDJYSQDBULQSI-UHFFFAOYSA-N | 379.23999 | [M+H]+ | 35 | {
"formula": [
"C24N2O2H30",
"C20NOH21",
"C11H10",
"C13H10",
"C10H8",
"C19NH21",
"C6NH10",
"C10H7",
"C19NH22",
"C8N2O2H11",
"C7H6",
"C6N2O2H11",
"C9H8",
"C16H14",
"C14OH10",
"C11OH8",
"C6NH9",
"C13NOH14",
"C5N2O2H9",
"C5NOH9",
"C14NOH... |
CCMSLIB00000078633 | C5H8N4O3S2 | CC(=O)N=c1sc(S(N)(=O)=O)nn1C | FLOSMHQXBMRNHR-UHFFFAOYSA-N | 237.011059 | [M+H]+ | 35 | {
"formula": [
"C3N4O2S2H6",
"C5N4O3S2H8",
"C4N2O3S2H7",
"C3N3SH5",
"C3N2OSH2",
"C2N4O3S2H5",
"C2N2OH3",
"C3N4OS2H4",
"C3N2O3H4",
"C4O3S2H6",
"C3SH7",
"C3N2O2SH6",
"C3O3S2H",
"C4NOH8"
],
"formula_mass_no_adduct": [
195.000493884,
237.01105856799998,
... |
CCMSLIB00000078639 | C7H10N2O2S | CCOC(=O)n1ccn(C)c1=S | CFOYWRHIYXMDOT-UHFFFAOYSA-N | 187.053848 | [M+H]+ | 35 | {
"formula": [
"C4N2SH6",
"C6N2SH10",
"C7N2O2SH10",
"C5N2O2SH6",
"C7N2H3",
"C4N2SH5",
"C4NOSH6",
"C6N2H8",
"C7NO",
"C3N2SH3",
"C4N2SH4",
"C6N2SH8",
"C3NO2S",
"C5SH9",
"C5N2O2SH2"
],
"formula_mass_no_adduct": [
115.03244564399999,
143.063745772,
... |
CCMSLIB00000078643 | C30H47NO4S | C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O | STZYTFJPGGDRJD-UHFFFAOYSA-N | 518.329856 | [M+H]+ | 35 | {
"formula": [
"C10NO2SH17",
"C30NO4SH47",
"C13NO2H14",
"C11OH14",
"C8NH13",
"C20OH28",
"C13NSH15",
"C17OH24",
"C10H12",
"C14H18",
"C13H16",
"C20O2H30",
"C12OH14",
"C11H14",
"C12H14",
"C13H18",
"C12OH16",
"C14OH18",
"C10OH12",
"C17H22",
... |
CCMSLIB00000078644 | C9H11Cl2N3O4S2 | CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O | CESYKOGBSMNBPD-UHFFFAOYSA-N | 359.96225 | [M+H]+ | 35 | {
"formula": [
"C6N3O4SH6Cl2",
"C8O4SH6Cl2",
"C9N3O4S2H11Cl2",
"C6N2O2SH5Cl",
"C9N2O3S2H5Cl",
"C3N3O2SH8Cl2",
"C8N2O4S2H6Cl2",
"C6N2OS2H7Cl",
"C9N2O2S2H3Cl",
"C6N2O3HCl",
"C7NO3SH3Cl",
"C6N2OH5Cl",
"C7N3O4S2H6Cl2",
"C8N3OH5Cl2",
"C6N3O4SH7Cl2",
"C3N2OH7C... |
CCMSLIB00000078648 | C16H21NO2 | CC(C)NCC(O)COc1cccc2ccccc12 | AQHHHDLHHXJYJD-UHFFFAOYSA-N | 260.164505 | [M+H]+ | 35 | {
"formula": [
"C16NO2H21",
"C13OH10",
"C6NOH13",
"C12H10",
"C11OH8",
"C13NO2H15",
"C10H8",
"C13H8",
"C6NH11",
"C12H8",
"C10OH8",
"C16NOH19",
"C11H8",
"C10H7",
"C12OH7",
"C6NO2H13",
"C12OH10",
"C12H9",
"C10OH6",
"C9H6",
"C11OH6",
... |
CCMSLIB00000078685 | C21H21NO5 | COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c(=O)n1CC2 | RNYYLJRCLSSAOZ-UHFFFAOYSA-N | 368.14856 | [M+H]+ | 35 | {
"formula": [
"C20NO5H17",
"C21NO5H21",
"C19NO4H15",
"C20NO5H18",
"C19NO4H17",
"C18NO4H13",
"C19NO5H13",
"C18NO3H15",
"C19NO4H14",
"C19NO5H14",
"C18NO4H15",
"C20NO4H18",
"C18NO4H14",
"C19NO4H16",
"C19NO5H15",
"C17NO3H11",
"C17NO3H13",
"C20NO5H19... |
CCMSLIB00000078686 | C17H14O5 | COc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4 | YLZYAUCOYZKLMA-UHFFFAOYSA-N | 299.092 | [M+H]+ | 35 | {
"formula": [
"C8O3H6",
"C8O2H8",
"C10O3H6",
"C7O2H6",
"C7OH8",
"C10O2H8",
"C7O2H4",
"C16O4H12",
"C12H8",
"C9O2H6",
"C10O3H8",
"C8O2H4",
"C16O5H10",
"C12O2H8",
"C13OH6",
"C10O2H9",
"C12OH8",
"C17O5H12",
"C11OH8",
"C11OH6",
"C14O3H10"... |
CCMSLIB00000078687 | C25H22N2O6 | COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)cc(=O)oc2c1 | WNAYNBDAJBVOPW-UHFFFAOYSA-N | 447.156 | [M+H]+ | 35 | {
"formula": [
"C14N2OH9",
"C11NH7",
"C13N2OH10",
"C10O3H8",
"C11N2H8",
"C13N2H8",
"C15O2H10",
"C14N2O2H10",
"C10NO4H13",
"C8O4H9",
"C12NH9",
"C13N2H10",
"C9NO3H12",
"C12NO2H8",
"C9NO4H11",
"C12NOH7",
"C14N2O2H11",
"C11NH9",
"C12NOH9",
"C... |
CCMSLIB00000078688 | C23H21NO8 | COc1cc(C(=O)Oc2ccc3c(OC)c4ccoc4nc3c2OC)cc(OC)c1OC | HPTABMIUROHMOU-UHFFFAOYSA-N | 440.133993 | [M+H]+ | 35 | {
"formula": [
"C13NOH8",
"C8O3H7",
"C10O4H11",
"C8O2H10",
"C9O3H10",
"C7O2H7",
"C7O2H5",
"C7O3H4",
"C7OH8",
"C8O3H6",
"C7O4H7",
"C9NO4H10",
"C8O5H7",
"C7O2H4",
"C8O2H11",
"C6O2H4",
"C6O3H7",
"C23NO8H21",
"C7OH7",
"C6O4H4",
"C6OH7",
... |
CCMSLIB00000078691 | C22H24N2O4 | COc1ccc(C=CC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1OC | PEJWBGPIVLSQLL-UHFFFAOYSA-N | 381.181 | [M+H]+ | 35 | {
"formula": [
"C11O3H10",
"C10O2H10",
"C9O2H7",
"C22N2O4H24",
"C12N2O2H12",
"C10NOH9",
"C11N2OH14",
"C9NOH7",
"C10O2H7",
"C13N2H8",
"C9O2H6",
"C4N2O3H7",
"C7O4H12",
"C8NO4H14",
"C8O2H4",
"C11NOH11",
"C9OH8",
"C10O3H7",
"C5N2O4H8",
"C9NO4... |
CCMSLIB00000078692 | C22H30NO3 | COc1ccc(C=Cc2cc(OC)c(OC)cc2CC[N+](C)(C)C)cc1 | LPWOWWGQXXVYJQ-UHFFFAOYSA-N | 357.229845 | [M+H]+ | 35 | {
"formula": [
"C8OH8",
"C12O2H12",
"C18O2H17",
"C17O2H14",
"C11OH10",
"C11O2H9",
"C9O2H10",
"C11OH9",
"C10OH7",
"C19O3H20",
"C18O3H17",
"C17O3H14",
"C10O2H10",
"C10OH6",
"C10O2H6",
"C16O2H14",
"C10OH8",
"C9OH10",
"C17OH14",
"C10H8",
... |
CCMSLIB00000078695 | C19H25NO4 | CC(=CCOc1cc(=O)[nH]c2ccccc12)CCC(O)C(C)(C)O | PBWIOAMUZKICDN-UHFFFAOYSA-N | 332.186 | [M+H]+ | 35 | {
"formula": [
"C9NO2H7",
"C9NOH5",
"C8NH5",
"C7NOH5",
"C6O4H8",
"C10H14",
"C13H7",
"C8H10",
"C10OH16",
"C4O4H8",
"C5O3H8",
"C8O4H",
"C8NO3H3",
"C10NO2H7",
"C10O2H2",
"C8OH4",
"C4O3H",
"C8H8",
"C13H2",
"C6NH10",
"C7NO2H6"
],
"form... |
CCMSLIB00000078697 | C18H21NO4 | COc1cc2c(cc1OC)C1CCC3=C(C(C)OC3=O)N1CC2 | BTYBADZGKGWDHC-UHFFFAOYSA-N | 316.153625 | [M+H]+ | 35 | {
"formula": [
"C18NO4H21",
"C17NO4H17",
"C11O2H9",
"C16NO2H17",
"C17NO2H19",
"C17NO4H18",
"C17NO2H21",
"C12O2H12",
"C18NO4H19",
"C16NO2H15",
"C16NO3H17",
"C18NO3H19",
"C15NO2H15",
"C11OH9",
"C15NO2H13",
"C15NO2H14",
"C16NO3H15",
"C16NO3H16",
... |
CCMSLIB00000078698 | C15H17NO4 | COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2 | NETGEQWGGLFVRL-UHFFFAOYSA-N | 276.122284 | [M+H]+ | 35 | {
"formula": [
"C11NO2H9",
"C9NH7",
"C13NO2H13",
"C11NO2H7",
"C10NOH7",
"C12NOH8",
"C6O3H10",
"C10NO2H7",
"C11NO2H10",
"C14NO2H10",
"C11NOH7",
"C12NO2H11",
"C12NOH9",
"C15H6",
"C10NO2H9",
"C12NO2H9",
"C13NH9",
"C8H6",
"C15NO3H15",
"C14NO2... |
CCMSLIB00000078700 | C17H25NO4 | COc1c2c(cc3c1C(CC(O)C(C)C)N(C)CC3)OCO2 | YOXGNJRAWXKDHZ-UHFFFAOYSA-N | 308.18573 | [M+H]+ | 35 | {
"formula": [
"C12NO3H13",
"C11O3H12",
"C11NO3H10",
"C10O3H10",
"C11O3H10",
"C12O3H10",
"C11NO3H9",
"C10NOH11",
"C9OH8",
"C12NO3H12",
"C12NO3H11",
"C10OH10",
"C9H6",
"C17NO3H23",
"C9OH10",
"C11O2H10",
"C10O3H9",
"C13NO3H17",
"C16O3H18",
... |
CCMSLIB00000078702 | C19H14N2O5 | COc1c(C2=CC(=O)N(C)C2=O)c2c(n1C)C(=O)c1ccccc1C2=O | RPWYCEBUPDNVLU-UHFFFAOYSA-N | 351.098 | [M+H]+ | 35 | {
"formula": [
"C14NO2H8",
"C14NO2H7",
"C15NO3H8",
"C16NO3H11",
"C15NO3H7",
"C17N2O4H11",
"C18N2O5H11",
"C15NO2H11",
"C16NO3H12",
"C10O4H10",
"C15NH5",
"C13NO2H7",
"C16NO4H6",
"C16N2O3H12",
"C13NO2H8",
"C16N2O3H11",
"C15NO3H6",
"C9N2O4H8",
"C... |
CCMSLIB00000078703 | C18H23NO5 | COc1ccc(C(=O)OC2CC3CCC(C2)N3C(C)=O)cc1OC | HZEOENYXYFFKIU-UHFFFAOYSA-N | 334.165 | [M+H]+ | 35 | {
"formula": [
"C7NH11",
"C9NOH13",
"C8O2H10",
"C9O3H8",
"C7O2H7",
"C9O4H10",
"C7OH7",
"C8O2H11",
"C6O2H4",
"C7O2H8",
"C7NH9",
"C9O4H11",
"C7OH8",
"C7O2H5",
"C5O3H2",
"C6O2H5",
"C7O2H4",
"C6OH7",
"C6NH8",
"C10NO5H12",
"C8O2H8",
"C... |
CCMSLIB00000078705 | C20H13N3 | c1cnc2c(-c3nccc4c3[nH]c3ccccc34)cccc2c1 | JDCUZDZHEYRJMU-UHFFFAOYSA-N | 296.118866 | [M+H]+ | 35 | {
"formula": [
"C20N3H13",
"C11N2H6",
"C9H6",
"C10NH5",
"C20N3H11",
"C10NH7",
"C20N3H12",
"C19N2H12",
"C19N2H11",
"C10NH6",
"C9NH7",
"C10N2H6",
"C19N3H10",
"C18N2H11",
"C20N2H10",
"C9NH5",
"C20N2H11",
"C19N2H10",
"C18N2H10",
"C11N2H5",
... |
CCMSLIB00000078706 | C17H17NO2 | COc1cc2c(cc1OC)C(c1ccccc1)=NCC2 | WGTCMJBJRPKENJ-UHFFFAOYSA-N | 268.133911 | [M+H]+ | 35 | {
"formula": [
"C16NO2H13",
"C17NO2H17",
"C15NOH13",
"C16NO2H14",
"C14NH11",
"C15NO2H12",
"C15NH12",
"C15NH11",
"C15NOH11",
"C16NO2H11",
"C15NOH12",
"C16NOH13",
"C15NO2H11",
"C14NH12",
"C9NOH7",
"C14NOH10",
"C14NOH11",
"C15NO2H13",
"C10NO2H7"... |
CCMSLIB00000078707 | C21H16N2O4 | O=C(O)C1Cc2c([nH]c3ccccc23)C(c2coc3ccccc3c2=O)N1 | KVUHRGCWHSLKBK-UHFFFAOYSA-N | 361.119 | [M+H]+ | 35 | {
"formula": [
"C7O2H4",
"C10O2H6",
"C19NO2H13",
"C12NH8",
"C8NH7",
"C19NO2H11",
"C9NH7",
"C10NO2H7",
"C2N2O4H5",
"C9NOH7",
"C7O3H10",
"C13NH6",
"C10NH9",
"C19NO2H14",
"C11NH7",
"C12NO2H9",
"C11NH8",
"C19NO2H12",
"C11NO2H7",
"C5N2O4H7",
... |
CCMSLIB00000078711 | C16H12O4 | COc1ccc(C(=O)c2coc3ccc(O)cc23)cc1 | VUQAOMULUVFNHK-UHFFFAOYSA-N | 269.081 | [M+H]+ | 35 | {
"formula": [
"C9O3H4",
"C8O2H6",
"C7OH4",
"C8O2H4",
"C7OH6",
"C12OH9",
"C7O2H8",
"C12H7",
"C12OH8",
"C12H8",
"C14OH10",
"C13O2H8",
"C6O3H10",
"C13H8",
"C16O4H12",
"C13O2H9",
"C11H9"
],
"formula_mass_no_adduct": [
161.02332044,
135.04405... |
CCMSLIB00000078712 | C19H19N3O4 | O=C(O)c1ccc(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1 | ANCRUIZRJBSARJ-UHFFFAOYSA-N | 354.142914 | [M+H]+ | 35 | {
"formula": [
"C8NO2H3",
"C10NOH9",
"C12N2O2H12",
"C11NOH11",
"C7NOH5",
"C9NOH9",
"C11N2OH12",
"C9NOH7",
"C19N3O3H17",
"C19N3O4H19",
"C11N2OH14",
"C6O4H10",
"C7O4H12",
"C3N3O4H4",
"C8NOH6",
"C7O4H10",
"C10NOH7",
"C8NOH7",
"C11NOH9",
"C10... |
CCMSLIB00000078713 | C19H12N4O2 | Cc1cn2c(=O)c3ccccc3nc2n2c(=O)c3ccccc3nc12 | FNNLUWYUFVEPNA-UHFFFAOYSA-N | 329.102722 | [M+H]+ | 35 | {
"formula": [
"C19N4O2H12",
"C14O2H9",
"C18N4OH12",
"C17N4OH9",
"C8N2OH4",
"C15N3O2H8",
"C18N3O2H11",
"C12N3OH8",
"C10N2H6",
"C6N4OH",
"C8N2H4",
"C17N4H11",
"C17N4H12",
"C17N4H10",
"C15N3O2H9",
"C18N4O2H9",
"C16O2H10",
"C10N2H8",
"C14N2OH8",... |
CCMSLIB00000078715 | C19H21NO8 | COc1c2ccoc2nc2c(OC)c(OC3OC(C)C(O)C(O)C3O)ccc12 | KJOKSAQCWDHTOL-UHFFFAOYSA-N | 392.135 | [M+H]+ | 35 | {
"formula": [
"C12NO4H8",
"C13NO4H11",
"C11NO4H5",
"C9O7H11",
"C17O2H10",
"C10NO3H5",
"C16O2H8",
"C11NO2H5",
"C15O2H4",
"C11NO3H7",
"C17O2H11",
"C12NO2H9",
"C13NO3H9",
"C9O6H9",
"C8O5H8",
"C9NO2H5",
"C11NO3H8",
"C14OH4",
"C15O2H5",
"C10N... |
CCMSLIB00000078717 | C17H13NO5 | COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)OC21 | RROCIQVJGOEFSU-UHFFFAOYSA-N | 312.085938 | [M+H]+ | 35 | {
"formula": [
"C10O4H8",
"C16NO4H13",
"C17NO5H13",
"C14NO3H9",
"C9O3H6",
"C9O3H8",
"C13NO3H9",
"C12NH8",
"C8O3H5",
"C15NO3H7",
"C7O2H4",
"C12NOH3",
"C9NO4H8",
"C8O3H6",
"C8NO2H3",
"C15NO4H10",
"C5NO5H13",
"C15NO4H9",
"C10O3H9",
"C14NO3H7... |
CCMSLIB00000078718 | C21H19NO6 | COc1c2c(cc3c1C(c1c(O)c4ccccc4oc1=O)N(C)CC3)OCO2 | VJLLAJFALOGHNM-UHFFFAOYSA-N | 382.128514 | [M+H]+ | 35 | {
"formula": [
"C11NO3H12",
"C11NO3H13",
"C12NO3H13",
"C10O3H10",
"C10O3H6",
"C11NO3H10",
"C7O6H12",
"C9NOH11",
"C19O5H14",
"C8OH8",
"C10NO2H11",
"C10NO3H9",
"C10NOH11",
"C9NO2H9",
"C11O3H8",
"C9NOH7",
"C8O6H13",
"C9O3H8",
"C7O2H4",
"C13O... |
CCMSLIB00000078720 | C12H16N4O2 | CC(C)=CCn1cnc2c1c(=O)n(C)c(=O)n2C | JHQSOHPXNWCALX-UHFFFAOYSA-N | 249.135 | [M+H]+ | 35 | {
"formula": [
"C7N4O2H8",
"C5N3OH5",
"C4N3H5",
"C4N3OH2",
"C5N4H4",
"C5N3OH3",
"C8O2H6",
"C7NO2H3",
"C6N3H9",
"C10N3OH2",
"C7OH7",
"C4N2OH2",
"C5N3O2H9",
"C5N2OH2",
"C7N4OH6",
"C8N4OH12",
"C5N3H7",
"C12NH9",
"C7N2OH9",
"C6N4H8",
"C2N... |
CCMSLIB00000078721 | C13H12N2O | COc1ccc2c(c1)[nH]c1c(C)nccc12 | BXNJHAXVSOCGBA-UHFFFAOYSA-N | 213.102158 | [M+H]+ | 35 | {
"formula": [
"C11N2H9",
"C12N2OH9",
"C11N2H8",
"C13N2OH12",
"C10N2H6",
"C10NH9",
"C10NH7",
"C9H6",
"C11N2H7",
"C8NH7",
"C9NH5",
"C12OH11",
"C10NH8",
"C8NH6",
"C9NH6",
"C13N2OH11",
"C12N2OH8",
"C10NH6",
"C10NOH6",
"C11NH5",
"C9OH5",
... |
CCMSLIB00000078724 | C13H16O3 | COc1cc2c(cc1OC)OC(C)(C)C=C2 | PTIDGSWTMLSGAH-UHFFFAOYSA-N | 221.117691 | [M+H]+ | 35 | {
"formula": [
"C11O3H10",
"C10O3H7",
"C9O2H7",
"C9O2H10",
"C11O2H10",
"C12O3H12",
"C10H8",
"C10O2H7",
"C9OH6",
"C8O2H9",
"C8H6",
"C10O3H9",
"C10O2H8",
"C9H6",
"C8O2H6",
"C7OH6",
"C9OH7",
"C10H7",
"C8O2H7",
"C9OH10",
"C9O3H6",
"C9... |
CCMSLIB00000078727 | C16H12O3 | COc1ccc(-c2cc3ccccc3c(=O)o2)cc1 | LCTOHXUIVJEHSV-UHFFFAOYSA-N | 253.086 | [M+H]+ | 35 | {
"formula": [
"C16O2H10",
"C15OH10",
"C13H7",
"C14OH7",
"C13H6",
"C12OH7",
"C14H9",
"C14H7",
"C13H8",
"C13O2H7",
"C11H7",
"C14H8",
"C14OH8",
"C14OH9",
"C13OH8",
"C14O2H9",
"C15O2H7",
"C11H6",
"C16O3H12",
"C12H6",
"C12H7",
"C12OH6... |
CCMSLIB00000078730 | C14H20O4 | CC(C)=CCCC1=CCC(C(=O)O)C(C(=O)O)C1 | IOFGDWLJZRGXRM-UHFFFAOYSA-N | 253.144 | [M+H]+ | 35 | {
"formula": [
"C12H16",
"C9H10",
"C8H8",
"C10H12",
"C13OH16",
"C13O2H18",
"C8O2H8",
"C9O2H10",
"C11H12",
"C12H14",
"C7O2H8",
"C9H12",
"C8H10",
"C13H14",
"C10H10",
"C11H14",
"C6OH8",
"C9OH8",
"C11H10",
"C11H13",
"C9H8",
"C10H8",
... |
CCMSLIB00000078733 | C15H13NO2 | CC1=CC(=O)OC1Cc1ccc2ccccc2n1 | TUHWOPISQPWMOH-UHFFFAOYSA-N | 240.101905 | [M+H]+ | 35 | {
"formula": [
"C10NH8",
"C14NH11",
"C9NH5",
"C10NH7",
"C14NOH13",
"C13NH13",
"C13NH9",
"C9H6",
"C14NH10",
"C14NH9",
"C15NO2H13",
"C13NH10",
"C13NH8",
"C12NH8",
"C9H7",
"C12NH9",
"C13NH7",
"C15NOH11",
"C8NH6",
"C9NOH7",
"C14NH8",
... |
CCMSLIB00000078734 | C17H21N3 | CNCCCCc1cnc(C)c2[nH]c3ccccc3c12 | OMGIBPZQATWNBX-UHFFFAOYSA-N | 268.179413 | [M+H]+ | 35 | {
"formula": [
"C16N2H16",
"C13N2H10",
"C13N2H11",
"C14N2H12",
"C17N3H21",
"C12NH9",
"C15N2H12",
"C12NH8",
"C15N2H13",
"C12N2H8",
"C11NH7",
"C13N2H9",
"C11NH8",
"C16N2H14",
"C12N2H10",
"C15N2H14",
"C11H8",
"C13N2H8",
"C13NH9",
"C15N2H11",... |
CCMSLIB00000078735 | C15H8N2O2 | O=C1c2ccccc2-n2c1nc1ccccc1c2=O | VQQVWGVXDIPORV-UHFFFAOYSA-N | 249.06514 | [M+H]+ | 35 | {
"formula": [
"C15N2O2H8",
"C8NOH3",
"C14N2OH8",
"C7NH3",
"C12NH7",
"C13N2H7",
"C8NO2H3",
"C10NH5",
"C7O2H4",
"C7NOH5",
"C14OH8",
"C8N2H4",
"C8H8",
"C6N2H4",
"C7NH4",
"C11H6",
"C12N2H6",
"C7N2O2H7",
"C14NOH7",
"C13NH4",
"C7N2OH3",
... |
CCMSLIB00000078737 | C22H14O6 | O=C(O)c1ccccc1-c1oc2cc(O)ccc2c(=O)c1Oc1ccccc1 | IBYUHMKVRXMUFS-UHFFFAOYSA-N | 375.087738 | [M+H]+ | 35 | {
"formula": [
"C14O3H8",
"C22O5H12",
"C16O5H8",
"C15O4H8",
"C15O3H7",
"C21O4H12",
"C13O2H8",
"C15O3H8",
"C7O3H4",
"C16O4H8",
"C22O6H14",
"C22O5H13",
"C12O2H6",
"C16O4H7",
"C15O4H9",
"C15O2H8",
"C20O3H12",
"C19OH10",
"C15O4H7",
"C16O5H9",... |
CCMSLIB00000078738 | C12H12N2O2 | COc1ccc2[nH]c3c(c2c1)CCNC3=O | PWARHDUWOJUADN-UHFFFAOYSA-N | 217.096558 | [M+H]+ | 35 | {
"formula": [
"C10N2OH9",
"C9NH7",
"C10NOH11",
"C11N2OH12",
"C9NOH8",
"C11NOH9",
"C9NH8",
"C9N2H8",
"C10NOH9",
"C9NOH7",
"C9NH6",
"C10N2OH8",
"C10NOH8",
"C8NH7",
"C8NOH5",
"C10N2H9",
"C10N2H7",
"C8NH6",
"C11N2OH11",
"C10NOH10",
"C10N... |
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