CID 205950

19056-03-2

Structural Information

Molecular Formula
C39H37N5O3
SMILES
CCC[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)CCC
InChI
InChI=1S/C39H35N5O3/c1-3-21-43-23-5-7-30-25-33(17-19-35(30)43)41-38(46)28-11-9-27(10-12-28)37(45)40-32-15-13-29(14-16-32)39(47)42-34-18-20-36-31(26-34)8-6-24-44(36)22-4-2/h5-20,23-26H,3-4,21-22H2,1-2H3,(H-2,40,41,42,45,46,47)/p+2
InChIKey
YBPQCXKMSNYJOS-UHFFFAOYSA-P
Compound name
4-N-(1-propylquinolin-1-ium-6-yl)-1-N-[4-[(1-propylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.2896 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.29688 260.5
[M+Na]+ 646.27882 260.6
[M-H]- 622.28232 270.2
[M+NH4]+ 641.32342 257.4
[M+K]+ 662.25276 242.4
[M+H-H2O]+ 606.28686 248.8
[M+HCOO]- 668.28780 274.5
[M+CH3COO]- 682.30345 259.2
[M+Na-2H]- 644.26427 266.5
[M]+ 623.28905 258.9
[M]- 623.29015 258.9
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.