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

InChI

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

InChIKey

KIQFUORWRVZTHT-OPTMKGCMSA-N

Compound name

(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-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]+	375.28938	196.4
[M+Na]+	397.27132	202.5
[M+NH4]+	392.31592	207.2
[M+K]+	413.24526	194.1
[M-H]-	373.27482	197.4
[M+Na-2H]-	395.25677	195.7
[M]+	374.28155	197.5
[M]-	374.28265	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.28938

196.4

[M+Na]+

397.27132

202.5

[M+NH4]+

392.31592

207.2

[M+K]+

413.24526

194.1

[M-H]-

373.27482

197.4

[M+Na-2H]-

395.25677

195.7

[M]+

374.28155

197.5

[M]-

374.28265

197.5

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

Dehydrolithocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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