CID 209759

1-hexyl-6-(p-((1-hexylquinolinium-6-yl)formamido)benzamido)quinolinium di-p-toluenesulfonate

Structural Information

Molecular Formula
C38H44N4O2
SMILES
CCCCCC[N+]1=CC=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CCCCCC
InChI
InChI=1S/C38H42N4O2/c1-3-5-7-9-23-41-25-11-13-30-27-32(17-21-35(30)41)38(44)39-33-18-15-29(16-19-33)37(43)40-34-20-22-36-31(28-34)14-12-26-42(36)24-10-8-6-4-2/h11-22,25-28H,3-10,23-24H2,1-2H3/p+2
InChIKey
MNJRKPNWXSTRNR-UHFFFAOYSA-P
Compound name
1-hexyl-N-[4-[(1-hexylquinolin-1-ium-6-yl)carbamoyl]phenyl]quinolin-1-ium-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.34644 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.35372 252.0
[M+Na]+ 611.33566 271.2
[M+NH4]+ 606.38026 259.6
[M+K]+ 627.30960 259.9
[M-H]- 587.33916 263.1
[M+Na-2H]- 609.32111 261.8
[M]+ 588.34589 258.7
[M]- 588.34699 258.7
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.