CID 204737

16802-50-9

Structural Information

Molecular Formula
C36H33ClN6O4
SMILES
CC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC)Cl
InChI
InChI=1S/C36H31ClN6O4/c1-3-42-19-5-7-29(22-42)40-33(44)24-9-14-27(15-10-24)38-35(46)26-13-18-31(32(37)21-26)36(47)39-28-16-11-25(12-17-28)34(45)41-30-8-6-20-43(4-2)23-30/h5-23H,3-4H2,1-2H3,(H2-2,38,39,40,41,44,45,46,47)/p+2
InChIKey
RNGYMBJEYVNDBY-UHFFFAOYSA-P
Compound name
2-chloro-1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.22516 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.23244 255.4
[M+Na]+ 671.21438 272.8
[M+NH4]+ 666.25898 260.4
[M+K]+ 687.18832 265.3
[M-H]- 647.21788 268.3
[M+Na-2H]- 669.19983 267.7
[M]+ 648.22461 262.3
[M]- 648.22571 262.3
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.