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]+ 647.261246 259.8
[M+Na]+ 669.243188 258.4
[M-H]- 645.246694 271.9
[M+NH4]+ 664.287793 253.5
[M+K]+ 685.217128 244.2
[M+H-H2O]+ 629.251230 248.3
[M+HCOO]- 691.252171 276.4
[M+CH3COO]- 705.267821 263.7
[M+Na-2H]- 667.228636 263.5
[M]+ 646.25342142 258.4
[M]- 646.25451858 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.