CID 5493051

50309-17-6

Structural Information

Molecular Formula
C29H26N6O3
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)NC4=C5C=CC(=CC5=[N+](C=C4)C)[N+](=O)[O-]
InChI
InChI=1S/C29H24N6O3/c1-33-16-13-24(14-17-33)30-21-5-3-20(4-6-21)29(36)32-23-9-7-22(8-10-23)31-27-15-18-34(2)28-19-25(35(37)38)11-12-26(27)28/h3-19H,1-2H3,(H,32,36)/p+2
InChIKey
CNUWZNJWPJIRCX-UHFFFAOYSA-P
Compound name
N-[4-[(1-methyl-7-nitroquinolin-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

0
References

0
Patents

506.20663 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.21391 224.1
[M+Na]+ 529.19585 224.8
[M-H]- 505.19935 233.8
[M+NH4]+ 524.24045 224.3
[M+K]+ 545.16979 203.5
[M+H-H2O]+ 489.20389 218.3
[M+HCOO]- 551.20483 242.4
[M+CH3COO]- 565.22048 232.5
[M+Na-2H]- 527.18130 235.0
[M]+ 506.20608 218.4
[M]- 506.20718 218.4
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.