CID 204644

16760-11-5

Structural Information

Molecular Formula
C34H29ClN6O4
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)Cl
InChI
InChI=1S/C34H27ClN6O4/c1-40-17-3-5-27(20-40)38-31(42)22-7-12-25(13-8-22)36-33(44)24-11-16-29(30(35)19-24)34(45)37-26-14-9-23(10-15-26)32(43)39-28-6-4-18-41(2)21-28/h3-21H,1-2H3,(H2-2,36,37,38,39,42,43,44,45)/p+2
InChIKey
CLRFUKJOCMPAPI-UHFFFAOYSA-P
Compound name
2-chloro-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

620.1939 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.20118 247.0
[M+Na]+ 643.18312 264.8
[M+NH4]+ 638.22772 252.3
[M+K]+ 659.15706 257.7
[M-H]- 619.18662 260.0
[M+Na-2H]- 641.16857 259.8
[M]+ 620.19335 254.0
[M]- 620.19445 254.0
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.