PubChemLite - 3beta-hydroxy-7-oxochol-5-en-24-oic acid (C24H36O4)

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]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-19,22,25H,4-12H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,22+,23+,24-/m1/s1

InChIKey

JHFXTNJNQOZGEJ-HICUSVRDSA-N

Compound name

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	389.26863	196.7
[M+Na]+	411.25057	203.0
[M+NH4]+	406.29517	206.7
[M+K]+	427.22451	195.5
[M-H]-	387.25407	196.9
[M+Na-2H]-	409.23602	195.9
[M]+	388.26080	197.6
[M]-	388.26190	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.26863

196.7

[M+Na]+

411.25057

203.0

[M+NH4]+

406.29517

206.7

[M+K]+

427.22451

195.5

[M-H]-

387.25407

196.9

[M+Na-2H]-

409.23602

195.9

[M]+

388.26080

197.6

[M]-

388.26190

197.6

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

3beta-hydroxy-7-oxochol-5-en-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe