PubChemLite - 3,12-dioxochola-4,6-dien-24-oic acid (C24H32O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C24H32O4/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/h5-6,12,14,17-20H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,23+,24-/m1/s1

InChIKey

OBYHHNYIYZTXCE-ZITKWAPYSA-N

Compound name

(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[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]+	385.23735	194.5
[M+Na]+	407.21929	199.1
[M-H]-	383.22279	197.3
[M+NH4]+	402.26389	214.0
[M+K]+	423.19323	193.6
[M+H-H2O]+	367.22733	188.8
[M+HCOO]-	429.22827	202.3
[M+CH3COO]-	443.24392	221.8
[M+Na-2H]-	405.20474	191.7
[M]+	384.22952	190.9
[M]-	384.23062	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23735

194.5

[M+Na]+

407.21929

199.1

[M-H]-

383.22279

197.3

[M+NH4]+

402.26389

214.0

[M+K]+

423.19323

193.6

[M+H-H2O]+

367.22733

188.8

[M+HCOO]-

429.22827

202.3

[M+CH3COO]-

443.24392

221.8

[M+Na-2H]-

405.20474

191.7

[M]+

384.22952

190.9

[M]-

384.23062

190.9

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

3,12-dioxochola-4,6-dien-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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