PubChemLite - Sn 7167 (C29H29N7O)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)NC4=C5C=C(C=CC5=[N+](C=C4)C)N)N

InChI

InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2

InChIKey

DOZAHXWWOPAJKW-UHFFFAOYSA-P

Compound name

2-amino-4-[(6-amino-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]+	492.25063	221.0
[M+Na]+	514.23257	224.7
[M-H]-	490.23607	231.1
[M+NH4]+	509.27717	223.0
[M+K]+	530.20651	206.1
[M+H-H2O]+	474.24061	212.3
[M+HCOO]-	536.24155	240.7
[M+CH3COO]-	550.25720	241.7
[M+Na-2H]-	512.21802	229.7
[M]+	491.24280	215.4
[M]-	491.24390	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.25063

221.0

[M+Na]+

514.23257

224.7

[M-H]-

490.23607

231.1

[M+NH4]+

509.27717

223.0

[M+K]+

530.20651

206.1

[M+H-H2O]+

474.24061

212.3

[M+HCOO]-

536.24155

240.7

[M+CH3COO]-

550.25720

241.7

[M+Na-2H]-

512.21802

229.7

[M]+

491.24280

215.4

[M]-

491.24390

215.4

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

Sn 7167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe