PubChemLite - 12alpha-hydroxy-3,7-dioxo-5beta-cholan-24-oic acid (C24H36O5)

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

InChI

InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,20,22,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,20+,22+,23+,24-/m1/s1

InChIKey

NCQLOJDAPOEYJA-RFOIBLAWSA-N

Compound name

(4R)-4-[(5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-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]+	405.26358	198.7
[M+Na]+	427.24552	201.7
[M-H]-	403.24902	199.5
[M+NH4]+	422.29012	216.7
[M+K]+	443.21946	196.6
[M+H-H2O]+	387.25356	194.2
[M+HCOO]-	449.25450	202.1
[M+CH3COO]-	463.27015	224.2
[M+Na-2H]-	425.23097	193.9
[M]+	404.25575	192.5
[M]-	404.25685	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.26358

198.7

[M+Na]+

427.24552

201.7

[M-H]-

403.24902

199.5

[M+NH4]+

422.29012

216.7

[M+K]+

443.21946

196.6

[M+H-H2O]+

387.25356

194.2

[M+HCOO]-

449.25450

202.1

[M+CH3COO]-

463.27015

224.2

[M+Na-2H]-

425.23097

193.9

[M]+

404.25575

192.5

[M]-

404.25685

192.5

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

12alpha-hydroxy-3,7-dioxo-5beta-cholan-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe