Spectrum CCMSLIB00005464743 for "(R)-4-((1R,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-dihydroxy-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/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)13-21(26)24(15,3)20(17)10-11-23(18,19)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21-,23-,24+/m1/s1
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CC(O)C4(C)C3CCC12C
BASPEALOGWANGT-ZGCQFCDISA-N

Mass Spectral Metadata

NameValue
ESI
crude
qTof
392.293
1
emgentry/RBAs_POS_mzXML_including_add32/BA116_GD6_01_17354.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
1.3311960176371411
0.26394681923032026
807.575
[2M+Na]+
0.11085038536412115 ppm
-8.951999996043014E-5 Da