CID 160520

Trihydroxycoprostane

Structural Information

Molecular Formula
C27H48O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
RIVQQZVHIVNQFH-XJZYBRFWSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

33
References

19
Patents

420.36035 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.36763 211.3
[M+Na]+ 443.34957 212.1
[M-H]- 419.35307 210.0
[M+NH4]+ 438.39417 228.4
[M+K]+ 459.32351 205.9
[M+H-H2O]+ 403.35761 206.5
[M+HCOO]- 465.35855 211.2
[M+CH3COO]- 479.37420 228.2
[M+Na-2H]- 441.33502 203.5
[M]+ 420.35980 203.2
[M]- 420.36090 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.