Spectrum CCMSLIB00005464782 for "(R)-4-((3R,4R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,4,7,12-tetrahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic 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
InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17-,18-,19+,21+,22-,23-,24-/m1/s1
C24H40O6
424.28248899999994
O=C(O)CCC(C)C1CCC2C3C(O)CC4C(O)C(O)CCC4(C)C3CC(O)C12C
WGGZRKVUOFMQHM-HPJHAEAHSA-N

Mass Spectral Metadata

NameValue
ESI
crude
qTof
0.7815103686803705
425.29
[M+H]+
1.0792635611492425 ppm
424.283
1
emgentry/RBAs_POS_mzXML_including_add32/BA127_GE7_01_17368.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
4.550770744621652
-4.5899999992116136E-4 Da