Spectrum CCMSLIB00000839276 for Ursolic acid

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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
WCGUUGGRBIKTOS-GPOJBZKASA-N
C30H48O3
456.36034539599996
O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
456.7
1
f.aaksenov/Rosemary standards/439_ursolic_acid_loss_of_water.mgf;
MS2
GNPS-LIBRARY
Aksenov/Nothias, Dorrestein, aaksenov
positive
2.792445839143755
0.8675220763628227
439.36
[M+H-H2O]-
15.988264748809668 ppm
0.007024604000037016 Da