Spectrum CCMSLIB00000085378 for MLS001333570-01!55297-96-6

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
C32H51NO8S
609.3335385920001
O=C(O)C=CC(=O)O.O=C(OC1CC(C=C)(C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3)CSCCN(CC)CC
InChI=1S/C28H47NO4S.C4H4O4/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28;5-3(6)1-2-4(7)8/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19?,20-,22+,24-,25-,26+,27-,28-;/m0./s1
YXQXDXAHCSEVSD-IHAONTCTSA-N

Mass Spectral Metadata

NameValue
LC-ESI
NIH Pharmacologically Active Library
qTof
493.323
1
p3-H11_GH11_01_18316.mzXML
MS2
GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE
VP/LMS, vphelan, Dorrestein
positive
6.668189003017781
0.7708443839283915
494.322
[M+H]+
234704.31943550982 ppm
-116.01950859200008 Da