CID 205948

19056-01-0

Structural Information

Molecular Formula
C35H29N5O3
SMILES
C[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)C
InChI
InChI=1S/C35H27N5O3/c1-39-19-3-5-26-21-29(15-17-31(26)39)37-34(42)24-9-7-23(8-10-24)33(41)36-28-13-11-25(12-14-28)35(43)38-30-16-18-32-27(22-30)6-4-20-40(32)2/h3-22H,1-2H3,(H-2,36,37,38,41,42,43)/p+2
InChIKey
DBSFLOVKZFRCJT-UHFFFAOYSA-P
Compound name
4-N-(1-methylquinolin-1-ium-6-yl)-1-N-[4-[(1-methylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.22705 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.23433 236.9
[M+Na]+ 590.21627 257.4
[M+NH4]+ 585.26087 244.5
[M+K]+ 606.19021 248.4
[M-H]- 566.21977 250.1
[M+Na-2H]- 588.20172 249.8
[M]+ 567.22650 244.4
[M]- 567.22760 244.4
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.