CID 205733

Quinolinium, 6,6'-(2,5-pyridinediylbis(carbonylimino))bis(1-pentyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C35H39N5O2
SMILES
CCCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCC
InChI
InChI=1S/C35H37N5O2/c1-3-5-7-19-39-21-9-11-26-23-29(14-17-32(26)39)37-34(41)28-13-16-31(36-25-28)35(42)38-30-15-18-33-27(24-30)12-10-22-40(33)20-8-6-4-2/h9-18,21-25H,3-8,19-20H2,1-2H3/p+2
InChIKey
MKRSAGALFCMJME-UHFFFAOYSA-P
Compound name
2-N,5-N-bis(1-pentylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.31036 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.31764 249.8
[M+Na]+ 584.29958 251.7
[M-H]- 560.30308 255.7
[M+NH4]+ 579.34418 249.2
[M+K]+ 600.27352 232.0
[M+H-H2O]+ 544.30762 239.0
[M+HCOO]- 606.30856 263.1
[M+CH3COO]- 620.32421 247.1
[M+Na-2H]- 582.28503 256.3
[M]+ 561.30981 250.4
[M]- 561.31091 250.4
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.