CID 5284010

3alpha,12alpha,19-trihydroxy-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H40O5
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)CO)O)C
InChI
InChI=1S/C24H40O5/c1-14(3-8-22(28)29)18-6-7-19-17-5-4-15-11-16(26)9-10-24(15,13-25)20(17)12-21(27)23(18,19)2/h14-21,25-27H,3-13H2,1-2H3,(H,28,29)/t14-,15-,16-,17+,18-,19+,20+,21+,23-,24-/m1/s1
InChIKey
WQOFGJVVYPLDJG-FIEFJKFTSA-N
Compound name
(4R)-4-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10-(hydroxymethyl)-13-methyl-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
1
Annotation Hits

0
References

2
Patents

408.28757 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.29485 203.1
[M+Na]+ 431.27679 203.9
[M-H]- 407.28029 200.7
[M+NH4]+ 426.32139 219.4
[M+K]+ 447.25073 198.5
[M+H-H2O]+ 391.28483 198.8
[M+HCOO]- 453.28577 203.1
[M+CH3COO]- 467.30142 220.0
[M+Na-2H]- 429.26224 197.9
[M]+ 408.28702 194.5
[M]- 408.28812 194.5
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

patents stripe