CID 209053

19142-71-3

Structural Information

Molecular Formula
C34H28Cl2N6O4
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC(=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=C(C=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C)Cl)Cl
InChI
InChI=1S/C34H26Cl2N6O4/c1-41-15-3-5-25(19-41)37-33(45)23-11-13-29(27(35)17-23)39-31(43)21-7-9-22(10-8-21)32(44)40-30-14-12-24(18-28(30)36)34(46)38-26-6-4-16-42(2)20-26/h3-20H,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2
InChIKey
KNPSBOXPNRUAFQ-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[2-chloro-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.1549 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.16218 253.7
[M+Na]+ 677.14412 272.2
[M+NH4]+ 672.18872 259.1
[M+K]+ 693.11806 264.3
[M-H]- 653.14762 266.4
[M+Na-2H]- 675.12957 265.7
[M]+ 654.15435 261.0
[M]- 654.15545 261.0
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.