CID 161326

Nsc 125028

Structural Information

Molecular Formula
C32H30N6O2
SMILES
C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=C[N+](=CC=C5)C
InChI
InChI=1S/C32H28N6O2/c1-37-20-17-29(18-21-37)33-25-9-13-27(14-10-25)35-31(39)23-5-7-24(8-6-23)32(40)36-28-15-11-26(12-16-28)34-30-4-3-19-38(2)22-30/h3-22H,1-2H3,(H2-,34,35,36,39,40)/p+2
InChIKey
YBEUQKDFTYBSOF-UHFFFAOYSA-P
Compound name
4-N-[4-[(1-methylpyridin-1-ium-3-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.24304 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.25032 230.5
[M+Na]+ 553.23226 249.2
[M+NH4]+ 548.27686 237.7
[M+K]+ 569.20620 240.8
[M-H]- 529.23576 245.1
[M+Na-2H]- 551.21771 245.4
[M]+ 530.24249 237.9
[M]- 530.24359 237.9
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.