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 267.8
[M+Na]+ 699.24572 266.0
[M-H]- 675.24922 278.6
[M+NH4]+ 694.29032 261.3
[M+K]+ 715.21966 248.8
[M+H-H2O]+ 659.25376 257.0
[M+HCOO]- 721.25470 279.4
[M+CH3COO]- 735.27035 266.3
[M+Na-2H]- 697.23117 270.2
[M]+ 676.25595 267.3
[M]- 676.25705 267.3
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.