PubChemLite - 50308-87-7 (C30H29N5O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C[N+](=C2C=C1)C)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)C

InChI

InChI=1S/C30H27N5O/c1-21-4-13-29-27(20-21)28(16-19-35(29)3)32-24-7-5-22(6-8-24)30(36)33-25-11-9-23(10-12-25)31-26-14-17-34(2)18-15-26/h4-20H,1-3H3,(H,33,36)/p+2

InChIKey

IWADDZAFNIARSR-UHFFFAOYSA-P

Compound name

4-[(1,6-dimethylquinolin-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]+	476.24448	224.6
[M+Na]+	498.22642	228.5
[M-H]-	474.22992	235.0
[M+NH4]+	493.27102	227.8
[M+K]+	514.20036	209.5
[M+H-H2O]+	458.23446	215.2
[M+HCOO]-	520.23540	242.9
[M+CH3COO]-	534.25105	234.3
[M+Na-2H]-	496.21187	232.7
[M]+	475.23665	221.1
[M]-	475.23775	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.24448

224.6

[M+Na]+

498.22642

228.5

[M-H]-

474.22992

235.0

[M+NH4]+

493.27102

227.8

[M+K]+

514.20036

209.5

[M+H-H2O]+

458.23446

215.2

[M+HCOO]-

520.23540

242.9

[M+CH3COO]-

534.25105

234.3

[M+Na-2H]-

496.21187

232.7

[M]+

475.23665

221.1

[M]-

475.23775

221.1

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

50308-87-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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