PubChemLite - 50308-84-4 (C29H26ClN5O)

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=CC=C(C5=[N+](C=C4)C)Cl

InChI

InChI=1S/C29H24ClN5O/c1-34-17-14-24(15-18-34)31-21-10-12-23(13-11-21)33-29(36)20-6-8-22(9-7-20)32-27-16-19-35(2)28-25(27)4-3-5-26(28)30/h3-19H,1-2H3,(H,33,36)/p+2

InChIKey

UJQBQXYBDZEKQC-UHFFFAOYSA-P

Compound name

4-[(8-chloro-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]+	496.18988	226.8
[M+Na]+	518.17182	231.6
[M-H]-	494.17532	236.7
[M+NH4]+	513.21642	230.1
[M+K]+	534.14576	212.0
[M+H-H2O]+	478.17986	218.1
[M+HCOO]-	540.18080	241.1
[M+CH3COO]-	554.19645	234.7
[M+Na-2H]-	516.15727	234.8
[M]+	495.18205	225.8
[M]-	495.18315	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.18988

226.8

[M+Na]+

518.17182

231.6

[M-H]-

494.17532

236.7

[M+NH4]+

513.21642

230.1

[M+K]+

534.14576

212.0

[M+H-H2O]+

478.17986

218.1

[M+HCOO]-

540.18080

241.1

[M+CH3COO]-

554.19645

234.7

[M+Na-2H]-

516.15727

234.8

[M]+

495.18205

225.8

[M]-

495.18315

225.8

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

50308-84-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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