Spectrum CCMSLIB00005464657 for "(4R)-4-((1R,3S,5R,9S,10S,12S,13R,14S,17R)-1,3,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid"

Rating: (*)★(*)★(*)★(*)☆( )☆

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/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1
C24H40O5
408.28757437999997
O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CC(O)C4(C)C3CC(O)C12C
DAKYVYUAVGJDRK-FPUZENINSA-N

Mass Spectral Metadata

NameValue
ESI
crude
qTof
408.288
1
emgentry/RBAs_POS_mzXML_including_add32/BA03_BA3_01_17225.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
3.7791348643544427
0.4842911918626873
817.582
[2M+H]+
1.3683765052805301 ppm
-0.0011187599999402664 Da