PubChemLite - Panthequat (C32H67N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(COCC(C)(C)C(C(=O)NCCCO)O)O

InChI

InChI=1S/C32H66N2O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-34(4,5)26-29(36)27-39-28-32(2,3)30(37)31(38)33-23-22-25-35/h29-30,35-37H,6-28H2,1-5H3/p+1

InChIKey

KCOOCRUOZMTYJS-UHFFFAOYSA-O

Compound name

[2-hydroxy-3-[3-hydroxy-4-(3-hydroxypropylamino)-2,2-dimethyl-4-oxobutoxy]propyl]-dimethyl-octadecylazanium

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]+	560.51228	253.3
[M+Na]+	582.49422	256.7
[M-H]-	558.49772	248.9
[M+NH4]+	577.53882	252.7
[M+K]+	598.46816	256.4
[M+H-H2O]+	542.50226	242.2
[M+HCOO]-	604.50320	254.6
[M+CH3COO]-	618.51885	252.6
[M+Na-2H]-	580.47967	236.3
[M]+	559.50445	248.2
[M]-	559.50555	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.51228

253.3

[M+Na]+

582.49422

256.7

[M-H]-

558.49772

248.9

[M+NH4]+

577.53882

252.7

[M+K]+

598.46816

256.4

[M+H-H2O]+

542.50226

242.2

[M+HCOO]-

604.50320

254.6

[M+CH3COO]-

618.51885

252.6

[M+Na-2H]-

580.47967

236.3

[M]+

559.50445

248.2

[M]-

559.50555

248.2

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

Panthequat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe