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]+ 643.30278 260.6
[M+Na]+ 665.28472 257.6
[M-H]- 641.28822 271.5
[M+NH4]+ 660.32932 254.2
[M+K]+ 681.25866 240.9
[M+H-H2O]+ 625.29276 249.1
[M+HCOO]- 687.29370 276.5
[M+CH3COO]- 701.30935 262.1
[M+Na-2H]- 663.27017 264.2
[M]+ 642.29495 256.7
[M]- 642.29605 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.