12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid (C24H34O4)

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]2C=CC4=CC(=O)CC[C@]34C)O)C

InChI

InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey

DJVAMCYXFUWMLS-QUPGBHKMSA-N

Compound name

(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-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]+	387.252976	196.3
[M+Na]+	409.234918	200.3
[M-H]-	385.238424	197.8
[M+NH4]+	404.279523	215.2
[M+K]+	425.208858	194.7
[M+H-H2O]+	369.242960	191.0
[M+HCOO]-	431.243901	202.5
[M+CH3COO]-	445.259551	220.3
[M+Na-2H]-	407.220366	193.2
[M]+	386.24515142	191.8
[M]-	386.24624858	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.252976

196.3

[M+Na]+

409.234918

200.3

[M-H]-

385.238424

197.8

[M+NH4]+

404.279523

215.2

[M+K]+

425.208858

194.7

[M+H-H2O]+

369.242960

191.0

[M+HCOO]-

431.243901

202.5

[M+CH3COO]-

445.259551

220.3

[M+Na-2H]-

407.220366

193.2

[M]+

386.24515142

191.8

[M]-

386.24624858

191.8

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

12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe