PubChemLite - Apocholic acid (C24H38O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C[C@@H](CC[C@@]4([C@H]3C[C@@H]([C@]12C)O)C)O

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/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/m1/s1

InChIKey

XWJTYEGVQBFZHI-IMPNNSMHSA-N

Compound name

(4R)-4-[(3R,5R,9R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[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	199.2
[M+Na]+	413.26622	201.6
[M-H]-	389.26972	198.8
[M+NH4]+	408.31082	217.2
[M+K]+	429.24016	195.9
[M+H-H2O]+	373.27426	194.4
[M+HCOO]-	435.27520	202.1
[M+CH3COO]-	449.29085	219.3
[M+Na-2H]-	411.25167	194.8
[M]+	390.27645	192.2
[M]-	390.27755	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.28428

199.2

[M+Na]+

413.26622

201.6

[M-H]-

389.26972

198.8

[M+NH4]+

408.31082

217.2

[M+K]+

429.24016

195.9

[M+H-H2O]+

373.27426

194.4

[M+HCOO]-

435.27520

202.1

[M+CH3COO]-

449.29085

219.3

[M+Na-2H]-

411.25167

194.8

[M]+

390.27645

192.2

[M]-

390.27755

192.2

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

Apocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe