CID 6444816

Quinolinium, 6,6'-(styrene-alpha,p-diylbis(carbonylimino))bis(1-butyl-, ditosylate

Structural Information

Molecular Formula
C36H38N4O2
SMILES
CCCC[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCC
InChI
InChI=1S/C36H36N4O2/c1-3-5-21-39-23-7-9-29-25-31(16-18-33(29)39)37-35(41)20-13-27-11-14-28(15-12-27)36(42)38-32-17-19-34-30(26-32)10-8-24-40(34)22-6-4-2/h7-20,23-26H,3-6,21-22H2,1-2H3/p+2/b20-13+
InChIKey
QBTPRRABMWQQLA-DEDYPNTBSA-P
Compound name
N-(1-butylquinolin-1-ium-6-yl)-4-[(E)-3-[(1-butylquinolin-1-ium-6-yl)amino]-3-oxoprop-1-enyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.2995 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.30678 251.2
[M+Na]+ 581.28872 253.1
[M-H]- 557.29222 258.2
[M+NH4]+ 576.33332 252.0
[M+K]+ 597.26266 233.0
[M+H-H2O]+ 541.29676 241.0
[M+HCOO]- 603.29770 265.6
[M+CH3COO]- 617.31335 246.0
[M+Na-2H]- 579.27417 256.5
[M]+ 558.29895 251.0
[M]- 558.30005 251.0
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.