CID 447715

Obeticholic acid

Structural Information

Molecular Formula
C26H44O4
SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
InChI
InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
InChIKey
ZXERDUOLZKYMJM-ZWECCWDJSA-N
Compound name
(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-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
7
Annotation Hits

438
References

7713
Patents

420.32397 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.33125 208.2
[M+Na]+ 443.31319 209.6
[M-H]- 419.31669 207.2
[M+NH4]+ 438.35779 225.1
[M+K]+ 459.28713 203.8
[M+H-H2O]+ 403.32123 203.7
[M+HCOO]- 465.32217 208.8
[M+CH3COO]- 479.33782 226.9
[M+Na-2H]- 441.29864 201.4
[M]+ 420.32342 200.8
[M]- 420.32452 200.8
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