CID 3040960

Quinolinium, 4-((3-amino-4-(((4-((1-methylpyridinium-4-yl)amino)phenyl)amino)carbonyl)phenyl)amino)-1-methyl-, diiodide

Structural Information

Molecular Formula
C29H28N6O
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=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)31-20-7-9-21(10-8-20)33-29(36)24-12-11-23(19-26(24)30)32-27-15-18-35(2)28-6-4-3-5-25(27)28/h3-19H,1-2H3,(H3,30,33,36)/p+2
InChIKey
SMFFEALPUAUAMN-UHFFFAOYSA-P
Compound name
2-amino-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

476.23245 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.23973 216.8
[M+Na]+ 499.22167 236.3
[M+NH4]+ 494.26627 225.5
[M+K]+ 515.19561 227.5
[M-H]- 475.22517 230.8
[M+Na-2H]- 497.20712 230.3
[M]+ 476.23190 224.3
[M]- 476.23300 224.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.