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 255.6
[M+Na]+ 665.28472 271.3
[M+NH4]+ 660.32932 259.9
[M+K]+ 681.25866 264.3
[M-H]- 641.28822 268.2
[M+Na-2H]- 663.27017 267.7
[M]+ 642.29495 261.7
[M]- 642.29605 261.7
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.