PubChemLite - 3-oxocholic acid (C24H38O5)

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]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)O)C

InChI

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChIKey

OEKUSRBIIZNLHZ-DJDNIQJZSA-N

Compound name

(4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-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]+	407.27918	200.7
[M+Na]+	429.26112	203.0
[M-H]-	405.26462	200.1
[M+NH4]+	424.30572	218.0
[M+K]+	445.23506	197.9
[M+H-H2O]+	389.26916	196.5
[M+HCOO]-	451.27010	202.4
[M+CH3COO]-	465.28575	222.8
[M+Na-2H]-	427.24657	195.4
[M]+	406.27135	193.6
[M]-	406.27245	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.27918

200.7

[M+Na]+

429.26112

203.0

[M-H]-

405.26462

200.1

[M+NH4]+

424.30572

218.0

[M+K]+

445.23506

197.9

[M+H-H2O]+

389.26916

196.5

[M+HCOO]-

451.27010

202.4

[M+CH3COO]-

465.28575

222.8

[M+Na-2H]-

427.24657

195.4

[M]+

406.27135

193.6

[M]-

406.27245

193.6

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

3-oxocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe