CID 53477681

3a,4b,7a-trihydroxy-5b-cholanoic acid

Structural Information

Molecular Formula
C24H40O5
SMILES
C[C@@H](CCC(=O)O)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)O)C
InChI
InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15-,16-,17+,18+,19+,21-,22+,23+,24+/m0/s1
InChIKey
AIHWGPJJINPTRP-VSASKLEVSA-N
Compound name
(4S)-4-[(3R,4R,5S,7R,8S,9S,10R,13R,14S)-3,4,7-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
3
Annotation Hits

1
References

5
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 202.5
[M+Na]+ 431.27679 204.2
[M-H]- 407.28029 200.5
[M+NH4]+ 426.32139 219.2
[M+K]+ 447.25073 198.9
[M+H-H2O]+ 391.28483 198.7
[M+HCOO]- 453.28577 202.5
[M+CH3COO]- 467.30142 221.4
[M+Na-2H]- 429.26224 196.9
[M]+ 408.28702 194.4
[M]- 408.28812 194.4
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

No patent data available for this compound.