CID 203290

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

Structural Information

Molecular Formula
C33H35N5O2
SMILES
CCCC[N+]1=CC=CC2=C1C=C(C=C2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5CCCC)C=C4
InChI
InChI=1S/C33H33N5O2/c1-3-5-17-37-19-7-9-24-11-14-27(21-30(24)37)35-32(39)26-13-16-29(34-23-26)33(40)36-28-15-12-25-10-8-20-38(18-6-4-2)31(25)22-28/h7-16,19-23H,3-6,17-18H2,1-2H3/p+2
InChIKey
YKCILKYYCMMZFT-UHFFFAOYSA-P
Compound name
2-N,5-N-bis(1-butylquinolin-1-ium-7-yl)pyridine-2,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.27905 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.28633 241.3
[M+Na]+ 556.26827 244.2
[M-H]- 532.27177 247.7
[M+NH4]+ 551.31287 241.9
[M+K]+ 572.24221 224.8
[M+H-H2O]+ 516.27631 231.0
[M+HCOO]- 578.27725 255.4
[M+CH3COO]- 592.29290 241.7
[M+Na-2H]- 554.25372 248.8
[M]+ 533.27850 241.4
[M]- 533.27960 241.4
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.