CID 205749

Quinolinium, 1-pentyl-6-(alpha-((1-pentylquinolinium-6-yl)carbamoyl)-p-anisamido)-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C37H42N4O3
SMILES
CCCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)COC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCC
InChI
InChI=1S/C37H40N4O3/c1-3-5-7-21-40-23-9-11-29-25-31(15-19-34(29)40)38-36(42)27-44-33-17-13-28(14-18-33)37(43)39-32-16-20-35-30(26-32)12-10-24-41(35)22-8-6-4-2/h9-20,23-26H,3-8,21-22,27H2,1-2H3/p+2
InChIKey
ZPCAVNZSMFQPFQ-UHFFFAOYSA-P
Compound name
4-[2-oxo-2-[(1-pentylquinolin-1-ium-6-yl)amino]ethoxy]-N-(1-pentylquinolin-1-ium-6-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.3257 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.33298 258.5
[M+Na]+ 613.31492 259.2
[M-H]- 589.31842 265.2
[M+NH4]+ 608.35952 257.8
[M+K]+ 629.28886 240.3
[M+H-H2O]+ 573.32296 247.7
[M+HCOO]- 635.32390 272.4
[M+CH3COO]- 649.33955 252.0
[M+Na-2H]- 611.30037 263.6
[M]+ 590.32515 260.4
[M]- 590.32625 260.4
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.