Spectrum CCMSLIB00004752872 for Gossypol_C30H30O8

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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
20300-26-9
QBKSWRVVCFFDOT-UHFFFAOYSA-N
C30H30O8
518.19406792
O=CC1=C(O)C(O)=C(C2=CC(=C(C(O)=C12)C3=C(O)C4=C(C=O)C(O)=C(O)C(=C4C=C3C)C(C)C)C)C(C)C
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Commercial
Orbitrap
517.187
1
f.rmenezes/Cotton_YEE_JEN2/rime5941_190204_neg_gossypol_0_1ul.mzXML;
GNPS-LIBRARY
rmenezes, Riya Menezes, Ales Svatos
negative
2.1759844691506554
0.6026125549769733
517.186
[M-H]-
1.5312092745542334 ppm
-7.919199998696058E-4 Da