CID 205657

18430-44-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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 244.1
[M+Na]+ 590.21627 246.2
[M-H]- 566.21977 254.8
[M+NH4]+ 585.26087 243.4
[M+K]+ 606.19021 228.5
[M+H-H2O]+ 550.22431 233.3
[M+HCOO]- 612.22525 259.6
[M+CH3COO]- 626.24090 248.6
[M+Na-2H]- 588.20172 252.0
[M]+ 567.22650 241.6
[M]- 567.22760 241.6
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.