PubChemLite - 3,7-dioxo-5beta-cholanoic acid (C24H36O4)

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(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,22+,23+,24-/m1/s1

InChIKey

IOOKJGQHLHXYEF-FFFIEFPASA-N

Compound name

(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-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]+	389.26863	196.8
[M+Na]+	411.25057	199.5
[M-H]-	387.25407	198.6
[M+NH4]+	406.29517	215.9
[M+K]+	427.22451	194.2
[M+H-H2O]+	371.25861	191.4
[M+HCOO]-	433.25955	201.6
[M+CH3COO]-	447.27520	222.7
[M+Na-2H]-	409.23602	192.2
[M]+	388.26080	190.3
[M]-	388.26190	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.26863

196.8

[M+Na]+

411.25057

199.5

[M-H]-

387.25407

198.6

[M+NH4]+

406.29517

215.9

[M+K]+

427.22451

194.2

[M+H-H2O]+

371.25861

191.4

[M+HCOO]-

433.25955

201.6

[M+CH3COO]-

447.27520

222.7

[M+Na-2H]-

409.23602

192.2

[M]+

388.26080

190.3

[M]-

388.26190

190.3

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

3,7-dioxo-5beta-cholanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe