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	213.3
[M+Na]+	471.40469	219.2
[M+NH4]+	466.44929	224.9
[M+K]+	487.37863	211.6
[M-H]-	447.40819	216.4
[M+Na-2H]-	469.39014	213.4
[M]+	448.41492	215.4
[M]-	448.41602	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.42275

213.3

[M+Na]+

471.40469

219.2

[M+NH4]+

466.44929

224.9

[M+K]+

487.37863

211.6

[M-H]-

447.40819

216.4

[M+Na-2H]-

469.39014

213.4

[M]+

448.41492

215.4

[M]-

448.41602

215.4

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