PubChemLite - 3-oxochola-4,6-dien-24-oic acid (C24H34O3)

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=CC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C24H34O3/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/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey

CREVIXFSUWYGRJ-IHMUCKAYSA-N

Compound name

(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[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]+	371.25808	194.2
[M+Na]+	393.24002	197.9
[M-H]-	369.24352	196.7
[M+NH4]+	388.28462	214.1
[M+K]+	409.21396	192.1
[M+H-H2O]+	353.24806	188.0
[M+HCOO]-	415.24900	201.8
[M+CH3COO]-	429.26465	219.0
[M+Na-2H]-	391.22547	191.5
[M]+	370.25025	189.3
[M]-	370.25135	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.25808

194.2

[M+Na]+

393.24002

197.9

[M-H]-

369.24352

196.7

[M+NH4]+

388.28462

214.1

[M+K]+

409.21396

192.1

[M+H-H2O]+

353.24806

188.0

[M+HCOO]-

415.24900

201.8

[M+CH3COO]-

429.26465

219.0

[M+Na-2H]-

391.22547

191.5

[M]+

370.25025

189.3

[M]-

370.25135

189.3

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

3-oxochola-4,6-dien-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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