CID 209026

19083-77-3

Structural Information

Molecular Formula
C36H34N6O4
SMILES
CC1=C(C=CC(=C1)C(=O)NC2=C[N+](=CC=C2)C)NC(=O)C3=CC=C(C=C3)C(=O)NC4=C(C=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C)C
InChI
InChI=1S/C36H32N6O4/c1-23-19-27(35(45)37-29-7-5-17-41(3)21-29)13-15-31(23)39-33(43)25-9-11-26(12-10-25)34(44)40-32-16-14-28(20-24(32)2)36(46)38-30-8-6-18-42(4)22-30/h5-22H,1-4H3,(H2-2,37,38,39,40,43,44,45,46)/p+2
InChIKey
GTQKDLDUXZGXIV-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[2-methyl-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.26416 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.27144 255.8
[M+Na]+ 637.25338 255.5
[M-H]- 613.25688 268.0
[M+NH4]+ 632.29798 251.2
[M+K]+ 653.22732 239.3
[M+H-H2O]+ 597.26142 245.0
[M+HCOO]- 659.26236 272.4
[M+CH3COO]- 673.27801 259.4
[M+Na-2H]- 635.23883 258.8
[M]+ 614.26361 252.3
[M]- 614.26471 252.3
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.