CID 204646

16760-12-6

Structural Information

Molecular Formula
C35H32N6O4
SMILES
CC1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC3=C[N+](=CC=C3)C)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C
InChI
InChI=1S/C35H30N6O4/c1-23-20-26(34(44)36-27-13-8-24(9-14-27)32(42)38-29-6-4-18-40(2)21-29)12-17-31(23)35(45)37-28-15-10-25(11-16-28)33(43)39-30-7-5-19-41(3)22-30/h4-22H,1-3H3,(H2-2,36,37,38,39,42,43,44,45)/p+2
InChIKey
CQQQKOFVXMNFQG-UHFFFAOYSA-P
Compound name
2-methyl-1-N,4-N-bis[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

600.2485 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.25578 250.4
[M+Na]+ 623.23772 249.7
[M-H]- 599.24122 262.4
[M+NH4]+ 618.28232 246.1
[M+K]+ 639.21166 233.4
[M+H-H2O]+ 583.24576 239.6
[M+HCOO]- 645.24670 267.3
[M+CH3COO]- 659.26235 255.5
[M+Na-2H]- 621.22317 254.6
[M]+ 600.24795 246.2
[M]- 600.24905 246.2
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.