CID 206488

50309-20-1

Structural Information

Molecular Formula
C31H30N6O2
SMILES
CC(=O)NC1=CC2=[N+](C=CC(=C2C=C1)NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=CC=[N+](C=C5)C)C
InChI
InChI=1S/C31H28N6O2/c1-21(38)32-27-12-13-28-29(16-19-37(3)30(28)20-27)34-24-6-4-22(5-7-24)31(39)35-25-10-8-23(9-11-25)33-26-14-17-36(2)18-15-26/h4-20H,1-3H3,(H2,32,34,35,38,39)/p+2
InChIKey
SJKAYVMHWOVKGT-UHFFFAOYSA-P
Compound name
4-[(7-acetamido-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.24304 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.25032 230.3
[M+Na]+ 541.23226 232.5
[M-H]- 517.23576 240.6
[M+NH4]+ 536.27686 231.2
[M+K]+ 557.20620 214.6
[M+H-H2O]+ 501.24030 220.8
[M+HCOO]- 563.24124 248.7
[M+CH3COO]- 577.25689 243.3
[M+Na-2H]- 539.21771 238.6
[M]+ 518.24249 226.6
[M]- 518.24359 226.6
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.