CID 209028

19083-80-8

Structural Information

Molecular Formula
C36H34N6O6
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC(=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=C(C=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C)OC)OC
InChI
InChI=1S/C36H32N6O6/c1-41-17-5-7-27(21-41)37-35(45)25-13-15-29(31(19-25)47-3)39-33(43)23-9-11-24(12-10-23)34(44)40-30-16-14-26(20-32(30)48-4)36(46)38-28-8-6-18-42(2)22-28/h5-22H,1-4H3,(H2-2,37,38,39,40,43,44,45,46)/p+2
InChIKey
KDJRCABQOKCYSS-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[2-methoxy-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

646.25397 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.26125 259.8
[M+Na]+ 669.24319 258.4
[M-H]- 645.24669 271.9
[M+NH4]+ 664.28779 253.5
[M+K]+ 685.21713 244.2
[M+H-H2O]+ 629.25123 248.3
[M+HCOO]- 691.25217 276.4
[M+CH3COO]- 705.26782 263.7
[M+Na-2H]- 667.22864 263.5
[M]+ 646.25342 258.4
[M]- 646.25452 258.4
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.