PubChemLite - 1b,3a,12a-trihydroxy-5b-cholanoic acid (C24H40O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)C1CCC2[C@@]1([C@H](CC3C2CCC4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C

InChI

InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14?,15+,16?,17?,18?,19?,20-,21+,23+,24-/m1/s1

InChIKey

DAKYVYUAVGJDRK-LFMRMFNLSA-N

Compound name

(4R)-4-[(1R,3S,10S,12S,13R)-1,3,12-trihydroxy-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]+	409.29485	202.5
[M+Na]+	431.27679	204.2
[M-H]-	407.28029	200.5
[M+NH4]+	426.32139	219.2
[M+K]+	447.25073	198.9
[M+H-H2O]+	391.28483	198.7
[M+HCOO]-	453.28577	202.5
[M+CH3COO]-	467.30142	221.4
[M+Na-2H]-	429.26224	196.9
[M]+	408.28702	194.4
[M]-	408.28812	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.29485

202.5

[M+Na]+

431.27679

204.2

[M-H]-

407.28029

200.5

[M+NH4]+

426.32139

219.2

[M+K]+

447.25073

198.9

[M+H-H2O]+

391.28483

198.7

[M+HCOO]-

453.28577

202.5

[M+CH3COO]-

467.30142

221.4

[M+Na-2H]-

429.26224

196.9

[M]+

408.28702

194.4

[M]-

408.28812

194.4

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

1b,3a,12a-trihydroxy-5b-cholanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe