CID 209038

19083-89-7

Structural Information

Molecular Formula
C40H42N6O6
SMILES
CCC[N+]1=CC=CC(=C1)NC(=O)C2=C(C=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)OC)OC
InChI
InChI=1S/C40H40N6O6/c1-5-19-45-21-7-9-31(25-45)43-39(49)33-17-15-29(23-35(33)51-3)41-37(47)27-11-13-28(14-12-27)38(48)42-30-16-18-34(36(24-30)52-4)40(50)44-32-10-8-22-46(26-32)20-6-2/h7-18,21-26H,5-6,19-20H2,1-4H3,(H2-2,41,42,43,44,47,48,49,50)/p+2
InChIKey
GCUYUESGPGLUSD-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[3-methoxy-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

702.3166 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.32388 270.0
[M+Na]+ 725.30582 284.9
[M+NH4]+ 720.35042 272.8
[M+K]+ 741.27976 278.9
[M-H]- 701.30932 281.8
[M+Na-2H]- 723.29127 280.3
[M]+ 702.31605 275.7
[M]- 702.31715 275.7
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.