CID 204652

16760-21-7

Structural Information

Molecular Formula
C38H37ClN6O4
SMILES
CCC[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)CCC)Cl
InChI
InChI=1S/C38H35ClN6O4/c1-3-19-44-21-5-7-31(24-44)42-35(46)26-9-14-29(15-10-26)40-37(48)28-13-18-33(34(39)23-28)38(49)41-30-16-11-27(12-17-30)36(47)43-32-8-6-22-45(25-32)20-4-2/h5-18,21-25H,3-4,19-20H2,1-2H3,(H2-2,40,41,42,43,46,47,48,49)/p+2
InChIKey
GCWNAEVYYUPKJK-UHFFFAOYSA-P
Compound name
2-chloro-1-N,4-N-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.2565 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.26378 263.8
[M+Na]+ 699.24572 280.7
[M+NH4]+ 694.29032 268.4
[M+K]+ 715.21966 272.8
[M-H]- 675.24922 276.6
[M+Na-2H]- 697.23117 275.5
[M]+ 676.25595 270.6
[M]- 676.25705 270.6
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.