PubChemLite - 3-oxochol-4-en-24-oic acid (C24H36O3)

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]2CCC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey

WCFIGQHNBJXROP-IHMUCKAYSA-N

Compound name

(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-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]+	373.27373	195.4
[M+Na]+	395.25567	198.1
[M-H]-	371.25917	197.4
[M+NH4]+	390.30027	215.2
[M+K]+	411.22961	192.4
[M+H-H2O]+	355.26371	189.3
[M+HCOO]-	417.26465	201.4
[M+CH3COO]-	431.28030	219.4
[M+Na-2H]-	393.24112	191.7
[M]+	372.26590	189.0
[M]-	372.26700	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.27373

195.4

[M+Na]+

395.25567

198.1

[M-H]-

371.25917

197.4

[M+NH4]+

390.30027

215.2

[M+K]+

411.22961

192.4

[M+H-H2O]+

355.26371

189.3

[M+HCOO]-

417.26465

201.4

[M+CH3COO]-

431.28030

219.4

[M+Na-2H]-

393.24112

191.7

[M]+

372.26590

189.0

[M]-

372.26700

189.0

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

3-oxochol-4-en-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe