PubChemLite - 3-oxodeoxycholic acid (C24H38O4)

Structural Information

Molecular Formula

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(CCC(=O)C4)C)O)C

InChI

InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey

WMUMZOAFCDOTRW-OVEHVULHSA-N

Compound name

(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	391.28428	198.7
[M+Na]+	413.26622	200.8
[M-H]-	389.26972	199.2
[M+NH4]+	408.31082	217.2
[M+K]+	429.24016	195.3
[M+H-H2O]+	373.27426	193.7
[M+HCOO]-	435.27520	201.8
[M+CH3COO]-	449.29085	221.2
[M+Na-2H]-	411.25167	193.7
[M]+	390.27645	191.2
[M]-	390.27755	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.28428

198.7

[M+Na]+

413.26622

200.8

[M-H]-

389.26972

199.2

[M+NH4]+

408.31082

217.2

[M+K]+

429.24016

195.3

[M+H-H2O]+

373.27426

193.7

[M+HCOO]-

435.27520

201.8

[M+CH3COO]-

449.29085

221.2

[M+Na-2H]-

411.25167

193.7

[M]+

390.27645

191.2

[M]-

390.27755

191.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-oxodeoxycholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe