12-ketolithocholic acid (C24H38O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)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/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1

InChIKey

CVNYHSDFZXHMMJ-VPUMZWJWSA-N

Compound name

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-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]+	391.284276	198.7
[M+Na]+	413.266218	200.8
[M-H]-	389.269724	199.2
[M+NH4]+	408.310823	217.2
[M+K]+	429.240158	195.3
[M+H-H2O]+	373.274260	193.7
[M+HCOO]-	435.275201	201.8
[M+CH3COO]-	449.290851	221.2
[M+Na-2H]-	411.251666	193.7
[M]+	390.27645142	191.2
[M]-	390.27754858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.284276

198.7

[M+Na]+

413.266218

200.8

[M-H]-

389.269724

199.2

[M+NH4]+

408.310823

217.2

[M+K]+

429.240158

195.3

[M+H-H2O]+

373.274260

193.7

[M+HCOO]-

435.275201

201.8

[M+CH3COO]-

449.290851

221.2

[M+Na-2H]-

411.251666

193.7

[M]+

390.27645142

191.2

[M]-

390.27754858

191.2

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

12-ketolithocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe