PubChemLite - 50308-88-8 (C30H29N5O2)

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=C5C=C(C=CC5=[N+](C=C4)C)OC

InChI

InChI=1S/C30H27N5O2/c1-34-17-14-25(15-18-34)31-22-8-10-24(11-9-22)33-30(36)21-4-6-23(7-5-21)32-28-16-19-35(2)29-13-12-26(37-3)20-27(28)29/h4-20H,1-3H3,(H,33,36)/p+2

InChIKey

OQNSVQNPYSKXHC-UHFFFAOYSA-P

Compound name

4-[(6-methoxy-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]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]+	492.23940	227.4
[M+Na]+	514.22134	231.0
[M-H]-	490.22484	237.9
[M+NH4]+	509.26594	229.8
[M+K]+	530.19528	212.8
[M+H-H2O]+	474.22938	217.8
[M+HCOO]-	536.23032	245.9
[M+CH3COO]-	550.24597	236.3
[M+Na-2H]-	512.20679	235.8
[M]+	491.23157	225.1
[M]-	491.23267	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.23940

227.4

[M+Na]+

514.22134

231.0

[M-H]-

490.22484

237.9

[M+NH4]+

509.26594

229.8

[M+K]+

530.19528

212.8

[M+H-H2O]+

474.22938

217.8

[M+HCOO]-

536.23032

245.9

[M+CH3COO]-

550.24597

236.3

[M+Na-2H]-

512.20679

235.8

[M]+

491.23157

225.1

[M]-

491.23267

225.1

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

50308-88-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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