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 259.9
[M+Na]+ 671.21438 259.2
[M-H]- 647.21788 271.2
[M+NH4]+ 666.25898 254.6
[M+K]+ 687.18832 242.2
[M+H-H2O]+ 631.22242 249.6
[M+HCOO]- 693.22336 272.3
[M+CH3COO]- 707.23901 261.1
[M+Na-2H]- 669.19983 263.2
[M]+ 648.22461 259.0
[M]- 648.22571 259.0
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.