CID 3040980

Quinolinium, 4-((3-amino-4-((4-((1-methylpyridinium-4-yl)amino)benzoyl)amino)phenyl)amino)-1-methyl-, dibromide

Structural Information

Molecular Formula
C29H28N6O
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)C)N
InChI
InChI=1S/C29H26N6O/c1-34-16-13-22(14-17-34)31-21-9-7-20(8-10-21)29(36)33-27-12-11-23(19-25(27)30)32-26-15-18-35(2)28-6-4-3-5-24(26)28/h3-19H,30H2,1-2H3,(H,33,36)/p+2
InChIKey
UAJQDBRCPSIRTM-UHFFFAOYSA-P
Compound name
N-[2-amino-4-[(1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.23245 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.23973 219.9
[M+Na]+ 499.22167 223.5
[M-H]- 475.22517 230.0
[M+NH4]+ 494.26627 222.6
[M+K]+ 515.19561 204.6
[M+H-H2O]+ 459.22971 210.9
[M+HCOO]- 521.23065 239.1
[M+CH3COO]- 535.24630 235.9
[M+Na-2H]- 497.20712 229.0
[M]+ 476.23190 214.9
[M]- 476.23300 214.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.