PubChemLite - Quinolinium, 1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, dibromide (C29H27N5O)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)C

InChI

InChI=1S/C29H25N5O/c1-33-18-15-25(16-19-33)30-22-11-13-24(14-12-22)32-29(35)21-7-9-23(10-8-21)31-27-17-20-34(2)28-6-4-3-5-26(27)28/h3-20H,1-2H3,(H,32,35)/p+2

InChIKey

PMCURUPNDHFYCG-UHFFFAOYSA-P

Compound name

N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide

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]+	462.22884	218.7
[M+Na]+	484.21078	222.3
[M-H]-	460.21428	229.0
[M+NH4]+	479.25538	222.3
[M+K]+	500.18472	203.3
[M+H-H2O]+	444.21882	209.5
[M+HCOO]-	506.21976	237.5
[M+CH3COO]-	520.23541	230.3
[M+Na-2H]-	482.19623	228.2
[M]+	461.22101	214.6
[M]-	461.22211	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.22884

218.7

[M+Na]+

484.21078

222.3

[M-H]-

460.21428

229.0

[M+NH4]+

479.25538

222.3

[M+K]+

500.18472

203.3

[M+H-H2O]+

444.21882

209.5

[M+HCOO]-

506.21976

237.5

[M+CH3COO]-

520.23541

230.3

[M+Na-2H]-

482.19623

228.2

[M]+

461.22101

214.6

[M]-

461.22211

214.6

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

Quinolinium, 1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, dibromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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