CID 206453

Quinolinium, 6-chloro-1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C29H26ClN5O
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=C5C=C(C=CC5=[N+](C=C4)C)Cl
InChI
InChI=1S/C29H24ClN5O/c1-34-16-13-25(14-17-34)31-22-8-10-24(11-9-22)33-29(36)20-3-6-23(7-4-20)32-27-15-18-35(2)28-12-5-21(30)19-26(27)28/h3-19H,1-2H3,(H,33,36)/p+2
InChIKey
JEFNQFRTYORRDV-UHFFFAOYSA-P
Compound name
4-[(6-chloro-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

1
References

2
Patents

495.1826 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.18988 226.8
[M+Na]+ 518.17182 231.6
[M-H]- 494.17532 236.7
[M+NH4]+ 513.21642 230.1
[M+K]+ 534.14576 212.0
[M+H-H2O]+ 478.17986 218.1
[M+HCOO]- 540.18080 241.1
[M+CH3COO]- 554.19645 234.7
[M+Na-2H]- 516.15727 234.8
[M]+ 495.18205 225.8
[M]- 495.18315 225.8
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

patents stripe