PubChemLite - Norlithocholic acid (C23H38O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

InChI

InChI=1S/C23H38O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16-,17+,18-,19+,20+,22+,23-/m1/s1

InChIKey

BIGINLZPDKMEPQ-RLEVVIJMSA-N

Compound name

(3R)-3-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic 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]+	363.28938	194.1
[M+Na]+	385.27132	195.5
[M-H]-	361.27482	194.4
[M+NH4]+	380.31592	213.6
[M+K]+	401.24526	190.0
[M+H-H2O]+	345.27936	188.6
[M+HCOO]-	407.28030	197.2
[M+CH3COO]-	421.29595	215.4
[M+Na-2H]-	383.25677	189.5
[M]+	362.28155	184.9
[M]-	362.28265	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.28938

194.1

[M+Na]+

385.27132

195.5

[M-H]-

361.27482

194.4

[M+NH4]+

380.31592

213.6

[M+K]+

401.24526

190.0

[M+H-H2O]+

345.27936

188.6

[M+HCOO]-

407.28030

197.2

[M+CH3COO]-

421.29595

215.4

[M+Na-2H]-

383.25677

189.5

[M]+

362.28155

184.9

[M]-

362.28265

184.9

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

Norlithocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe