CID 204639

16758-32-0

Structural Information

Molecular Formula
C38H38N6O4
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
InChI
InChI=1S/C38H36N6O4/c1-3-21-43-23-5-7-33(25-43)41-37(47)29-13-17-31(18-14-29)39-35(45)27-9-11-28(12-10-27)36(46)40-32-19-15-30(16-20-32)38(48)42-34-8-6-24-44(26-34)22-4-2/h5-20,23-26H,3-4,21-22H2,1-2H3,(H2-2,39,40,41,42,45,46,47,48)/p+2
InChIKey
GULCZZIOXVALTP-UHFFFAOYSA-P
Compound name
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

642.2955 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.302776 260.6
[M+Na]+ 665.284718 257.6
[M-H]- 641.288224 271.5
[M+NH4]+ 660.329323 254.2
[M+K]+ 681.258658 240.9
[M+H-H2O]+ 625.292760 249.1
[M+HCOO]- 687.293701 276.5
[M+CH3COO]- 701.309351 262.1
[M+Na-2H]- 663.270166 264.2
[M]+ 642.29495142 256.7
[M]- 642.29604858 256.7
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.