Spectrum CCMSLIB00005465713 for "(R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-enoic 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/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h4,7,14-20,22,25-26H,5-6,8-13H2,1-3H3,(H,27,28)/b7-4+/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
C24H38O4
390.277009696
O=C(O)C=CC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
BXUVIKFICAYYEQ-APOROQGKSA-N

Mass Spectral Metadata

NameValue
ESI
crude
qTof
390.277
1
emgentry/RBAs_POS_mzXML_including_add32/BA44_BE4_01_17272.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
2.8112681972726365
0.43690230369216465
781.561
[2M+H]+
1.2659178233705297 ppm
-9.893919999512946E-4 Da