PubChemLite - 12beta-hydroxy-5beta-cholan-24-oic acid (C24H40O3)

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

InChI

InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1

InChIKey

OBUOWZOYJNAMCZ-ORVKXXEISA-N

Compound name

(4R)-4-[(5S,8R,9S,10S,12R,13R,14S,17R)-12-hydroxy-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]+	377.30504	198.4
[M+Na]+	399.28698	199.4
[M-H]-	375.29048	198.5
[M+NH4]+	394.33158	217.3
[M+K]+	415.26092	193.7
[M+H-H2O]+	359.29502	192.8
[M+HCOO]-	421.29596	201.2
[M+CH3COO]-	435.31161	218.3
[M+Na-2H]-	397.27243	193.3
[M]+	376.29721	189.5
[M]-	376.29831	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.30504

198.4

[M+Na]+

399.28698

199.4

[M-H]-

375.29048

198.5

[M+NH4]+

394.33158

217.3

[M+K]+

415.26092

193.7

[M+H-H2O]+

359.29502

192.8

[M+HCOO]-

421.29596

201.2

[M+CH3COO]-

435.31161

218.3

[M+Na-2H]-

397.27243

193.3

[M]+

376.29721

189.5

[M]-

376.29831

189.5

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

12beta-hydroxy-5beta-cholan-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe