6-oxo-5beta-cholan-24-oic acid (C24H38O3)

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]2CC(=O)[C@H]4[C@@]3(CCCC4)C)C

InChI

InChI=1S/C24H38O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,23-,24-/m1/s1

InChIKey

WIYCLWGXUJWTBW-UPVUKQMHSA-N

Compound name

(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	375.289376	196.7
[M+Na]+	397.271318	198.4
[M-H]-	373.274824	198.2
[M+NH4]+	392.315923	216.2
[M+K]+	413.245258	192.8
[M+H-H2O]+	357.279360	190.7
[M+HCOO]-	419.280301	201.2
[M+CH3COO]-	433.295951	219.9
[M+Na-2H]-	395.256766	192.0
[M]+	374.28155142	188.8
[M]-	374.28264858	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.289376

196.7

[M+Na]+

397.271318

198.4

[M-H]-

373.274824

198.2

[M+NH4]+

392.315923

216.2

[M+K]+

413.245258

192.8

[M+H-H2O]+

357.279360

190.7

[M+HCOO]-

419.280301

201.2

[M+CH3COO]-

433.295951

219.9

[M+Na-2H]-

395.256766

192.0

[M]+

374.28155142

188.8

[M]-

374.28264858

188.8

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

6-oxo-5beta-cholan-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe