CID 209034

19083-87-5

Structural Information

Molecular Formula
C36H34N6O6
SMILES
C[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)C)OC)OC
InChI
InChI=1S/C36H32N6O6/c1-41-17-5-7-27(21-41)39-35(45)29-15-13-25(19-31(29)47-3)37-33(43)23-9-11-24(12-10-23)34(44)38-26-14-16-30(32(20-26)48-4)36(46)40-28-8-6-18-42(2)22-28/h5-22H,1-4H3,(H2-2,37,38,39,40,43,44,45,46)/p+2
InChIKey
XOUPSGDHUXIIEL-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[3-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 253.6
[M+Na]+ 669.24319 269.4
[M+NH4]+ 664.28779 257.1
[M+K]+ 685.21713 264.3
[M-H]- 645.24669 265.6
[M+Na-2H]- 667.22864 264.9
[M]+ 646.25342 259.5
[M]- 646.25452 259.5
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.