CID 204637

16758-31-9

Structural Information

Molecular Formula
C34H30N6O4
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=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
InChI
InChI=1S/C34H28N6O4/c1-39-19-3-5-29(21-39)37-33(43)25-11-15-27(16-12-25)35-31(41)23-7-9-24(10-8-23)32(42)36-28-17-13-26(14-18-28)34(44)38-30-6-4-20-40(2)22-30/h3-22H,1-2H3,(H2-2,35,36,37,38,41,42,43,44)/p+2
InChIKey
IRNPQORUWWZTRZ-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[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

586.23285 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.240126 244.8
[M+Na]+ 609.222068 243.8
[M-H]- 585.225574 256.7
[M+NH4]+ 604.266673 240.8
[M+K]+ 625.196008 227.5
[M+H-H2O]+ 569.230110 234.2
[M+HCOO]- 631.231051 262.1
[M+CH3COO]- 645.246701 251.5
[M+Na-2H]- 607.207516 250.3
[M]+ 586.23230142 239.9
[M]- 586.23339858 239.9
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.