CID 53477684

3a,4b,12a-trihydroxy-5b-cholanoic acid

Structural Information

Molecular Formula
C24H40O5
SMILES
C[C@@H](CCC(=O)O)C1CCC2[C@@]1([C@H](CC3C2CCC4[C@@]3(CC[C@H]([C@@H]4O)O)C)O)C
InChI
InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15?,16?,17?,18?,19+,20-,22+,23-,24+/m0/s1
InChIKey
FRYVQXCDSBCDAU-IQXKVUNVSA-N
Compound name
(4S)-4-[(3R,4R,10R,12S,13R)-3,4,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

408.28757 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.29485 200.1
[M+Na]+ 431.27679 204.2
[M+NH4]+ 426.32139 208.9
[M+K]+ 447.25073 198.4
[M-H]- 407.28029 198.8
[M+Na-2H]- 429.26224 196.9
[M]+ 408.28702 200.0
[M]- 408.28812 200.0
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.