PubChemLite - Crosultaine e 30 (C30H61N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O

InChI

InChI=1S/C30H60N2O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(34)31-25-23-26-32(2,3)27-29(33)28-38(35,36)37/h11-12,29,33H,4-10,13-28H2,1-3H3,(H-,31,34,35,36,37)/p+1/b12-11-

InChIKey

ONYHQNURMVNRJZ-QXMHVHEDSA-O

Compound name

3-[[(Z)-docos-13-enoyl]amino]propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium

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]+	562.43738	252.0
[M+Na]+	584.41932	255.8
[M-H]-	560.42282	245.7
[M+NH4]+	579.46392	252.0
[M+K]+	600.39326	254.2
[M+H-H2O]+	544.42736	241.4
[M+HCOO]-	606.42830	258.9
[M+CH3COO]-	620.44395	248.7
[M+Na-2H]-	582.40477	235.5
[M]+	561.42955	248.7
[M]-	561.43065	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.43738

252.0

[M+Na]+

584.41932

255.8

[M-H]-

560.42282

245.7

[M+NH4]+

579.46392

252.0

[M+K]+

600.39326

254.2

[M+H-H2O]+

544.42736

241.4

[M+HCOO]-

606.42830

258.9

[M+CH3COO]-

620.44395

248.7

[M+Na-2H]-

582.40477

235.5

[M]+

561.42955

248.7

[M]-

561.43065

248.7

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

Crosultaine e 30

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe