PubChemLite - 3,12-dioxochola-1,4,9(11)-trien-24-oic acid (C24H30O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C=C3[C@H]2CCC4=CC(=O)C=C[C@@]43C)C

InChI

InChI=1S/C24H30O4/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/h10-14,17-19H,4-9H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,23+,24-/m1/s1

InChIKey

NQKQGGHYLFQMPH-CRLZMITESA-N

Compound name

(4R)-4-[(8S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-7,8,14,15,16,17-hexahydro-6H-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]+	383.22170	193.4
[M+Na]+	405.20364	199.0
[M-H]-	381.20714	196.7
[M+NH4]+	400.24824	213.1
[M+K]+	421.17758	193.5
[M+H-H2O]+	365.21168	187.6
[M+HCOO]-	427.21262	202.8
[M+CH3COO]-	441.22827	221.4
[M+Na-2H]-	403.18909	191.6
[M]+	382.21387	191.3
[M]-	382.21497	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.22170

193.4

[M+Na]+

405.20364

199.0

[M-H]-

381.20714

196.7

[M+NH4]+

400.24824

213.1

[M+K]+

421.17758

193.5

[M+H-H2O]+

365.21168

187.6

[M+HCOO]-

427.21262

202.8

[M+CH3COO]-

441.22827

221.4

[M+Na-2H]-

403.18909

191.6

[M]+

382.21387

191.3

[M]-

382.21497

191.3

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

3,12-dioxochola-1,4,9(11)-trien-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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