PubChemLite - Morfamquat dichloride (C26H36N4O4)

Structural Information

Molecular Formula

SMILES

CC1COCC(N1C(=O)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC(=O)N4C(COCC4C)C)C

InChI

InChI=1S/C26H36N4O4/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4/h5-12,19-22H,13-18H2,1-4H3/q+2

InChIKey

UBAQQOLXBOKEHR-UHFFFAOYSA-N

Compound name

1-(3,5-dimethylmorpholin-4-yl)-2-[4-[1-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanone

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]+	469.28093	226.3
[M+Na]+	491.26287	228.3
[M-H]-	467.26637	233.6
[M+NH4]+	486.30747	224.5
[M+K]+	507.23681	214.0
[M+H-H2O]+	451.27091	216.9
[M+HCOO]-	513.27185	231.0
[M+CH3COO]-	527.28750	224.1
[M+Na-2H]-	489.24832	226.0
[M]+	468.27310	220.9
[M]-	468.27420	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.28093

226.3

[M+Na]+

491.26287

228.3

[M-H]-

467.26637

233.6

[M+NH4]+

486.30747

224.5

[M+K]+

507.23681

214.0

[M+H-H2O]+

451.27091

216.9

[M+HCOO]-

513.27185

231.0

[M+CH3COO]-

527.28750

224.1

[M+Na-2H]-

489.24832

226.0

[M]+

468.27310

220.9

[M]-

468.27420

220.9

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

Morfamquat dichloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe