PubChemLite - 5beta-cholanic acid (C24H40O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C

InChI

InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey

RPKLZQLYODPWTM-LVVAJZGHSA-N

Compound name

(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-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

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]+	361.31011	196.2
[M+Na]+	383.29205	196.8
[M-H]-	359.29555	197.4
[M+NH4]+	378.33665	216.2
[M+K]+	399.26599	191.1
[M+H-H2O]+	343.30009	189.7
[M+HCOO]-	405.30103	200.4
[M+CH3COO]-	419.31668	217.2
[M+Na-2H]-	381.27750	191.5
[M]+	360.30228	187.0
[M]-	360.30338	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.31011

196.2

[M+Na]+

383.29205

196.8

[M-H]-

359.29555

197.4

[M+NH4]+

378.33665

216.2

[M+K]+

399.26599

191.1

[M+H-H2O]+

343.30009

189.7

[M+HCOO]-

405.30103

200.4

[M+CH3COO]-

419.31668

217.2

[M+Na-2H]-

381.27750

191.5

[M]+

360.30228

187.0

[M]-

360.30338

187.0

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

5beta-cholanic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe