PubChemLite - Lithocholylcholine (C29H54NO2)

Structural Information

Molecular Formula

SMILES

CC(CCCC(C[N+](C)(C)C)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

InChI

InChI=1S/C29H54NO2/c1-20(8-7-9-23(32)19-30(4,5)6)25-12-13-26-24-11-10-21-18-22(31)14-16-28(21,2)27(24)15-17-29(25,26)3/h20-27,31-32H,7-19H2,1-6H3/q+1

InChIKey

KWEWGNPMETZMTR-UHFFFAOYSA-N

Compound name

[2-hydroxy-6-(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)heptyl]-trimethylazanium

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]+	449.42275	217.2
[M+Na]+	471.40469	215.2
[M-H]-	447.40819	217.6
[M+NH4]+	466.44929	233.5
[M+K]+	487.37863	204.5
[M+H-H2O]+	431.41273	213.9
[M+HCOO]-	493.41367	218.3
[M+CH3COO]-	507.42932	232.0
[M+Na-2H]-	469.39014	214.6
[M]+	448.41492	208.1
[M]-	448.41602	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.42275

217.2

[M+Na]+

471.40469

215.2

[M-H]-

447.40819

217.6

[M+NH4]+

466.44929

233.5

[M+K]+

487.37863

204.5

[M+H-H2O]+

431.41273

213.9

[M+HCOO]-

493.41367

218.3

[M+CH3COO]-

507.42932

232.0

[M+Na-2H]-

469.39014

214.6

[M]+

448.41492

208.1

[M]-

448.41602

208.1

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

Lithocholylcholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe