CID 5284086

3beta,5alpha,6beta-trihydroxycholanic acid

Structural Information

Molecular Formula
C24H40O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22-,23-,24+/m1/s1
InChIKey
NMKAZCXSXYNCFW-DWQVTILUSA-N
Compound name
(4R)-4-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

408.28757 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.29485 199.9
[M+Na]+ 431.27679 203.6
[M+NH4]+ 426.32139 210.0
[M+K]+ 447.25073 196.0
[M-H]- 407.28029 198.5
[M+Na-2H]- 429.26224 198.5
[M]+ 408.28702 199.9
[M]- 408.28812 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe