PubChemLite - 7b-hydroxy-3-oxo-5b-cholanoic acid (C25H38O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)CC4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15-,16?,18-,19+,20+,23+,24+,25-/m1/s1

InChIKey

UZRRNRRCPZZPNY-ZECRIGHZSA-N

Compound name

methyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

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]+	403.28428	200.9
[M+Na]+	425.26622	203.5
[M-H]-	401.26972	203.8
[M+NH4]+	420.31082	220.1
[M+K]+	441.24016	198.8
[M+H-H2O]+	385.27426	194.8
[M+HCOO]-	447.27520	206.8
[M+CH3COO]-	461.29085	227.2
[M+Na-2H]-	423.25167	196.0
[M]+	402.27645	196.2
[M]-	402.27755	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.28428

200.9

[M+Na]+

425.26622

203.5

[M-H]-

401.26972

203.8

[M+NH4]+

420.31082

220.1

[M+K]+

441.24016

198.8

[M+H-H2O]+

385.27426

194.8

[M+HCOO]-

447.27520

206.8

[M+CH3COO]-

461.29085

227.2

[M+Na-2H]-

423.25167

196.0

[M]+

402.27645

196.2

[M]-

402.27755

196.2

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

7b-hydroxy-3-oxo-5b-cholanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe