CID 209885

Nsc 125032

Structural Information

Molecular Formula
C34H34N6O2
SMILES
CC[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=CC=[N+](C=C5)CC
InChI
InChI=1S/C34H32N6O2/c1-3-39-21-17-31(18-22-39)35-27-9-13-29(14-10-27)37-33(41)25-5-7-26(8-6-25)34(42)38-30-15-11-28(12-16-30)36-32-19-23-40(4-2)24-20-32/h5-24H,3-4H2,1-2H3,(H2,37,38,41,42)/p+2
InChIKey
CEKZLCIVHZLKGQ-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.27435 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.28163 241.4
[M+Na]+ 581.26357 241.2
[M-H]- 557.26707 252.9
[M+NH4]+ 576.30817 239.0
[M+K]+ 597.23751 222.7
[M+H-H2O]+ 541.27161 230.5
[M+HCOO]- 603.27255 260.0
[M+CH3COO]- 617.28820 248.7
[M+Na-2H]- 579.24902 248.2
[M]+ 558.27380 236.7
[M]- 558.27490 236.7
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.