CID 205614

18355-45-8

Structural Information

Molecular Formula
C38H36N4O2
SMILES
CCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)CCC
InChI
InChI=1S/C38H34N4O2/c1-3-21-41-23-5-7-31-25-33(17-19-35(31)41)39-37(43)29-13-9-27(10-14-29)28-11-15-30(16-12-28)38(44)40-34-18-20-36-32(26-34)8-6-24-42(36)22-4-2/h5-20,23-26H,3-4,21-22H2,1-2H3/p+2
InChIKey
KSMQIAQWGKEXHD-UHFFFAOYSA-P
Compound name
N-(1-propylquinolin-1-ium-6-yl)-4-[4-[(1-propylquinolin-1-ium-6-yl)carbamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.2838 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.29108 256.6
[M+Na]+ 603.27302 258.6
[M-H]- 579.27652 266.5
[M+NH4]+ 598.31762 255.8
[M+K]+ 619.24696 239.0
[M+H-H2O]+ 563.28106 244.8
[M+HCOO]- 625.28200 270.5
[M+CH3COO]- 639.29765 250.4
[M+Na-2H]- 601.25847 262.1
[M]+ 580.28325 255.2
[M]- 580.28435 255.2
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.