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
2
Annotation Hits

1
References

19
Patents

408.28757 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.294846 202.5
[M+Na]+ 431.276788 204.2
[M-H]- 407.280294 200.5
[M+NH4]+ 426.321393 219.2
[M+K]+ 447.250728 198.9
[M+H-H2O]+ 391.284830 198.7
[M+HCOO]- 453.285771 202.5
[M+CH3COO]- 467.301421 221.4
[M+Na-2H]- 429.262236 196.9
[M]+ 408.28702142 194.4
[M]- 408.28811858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.