CID 6445355

Quinolinium, 1-methyl-6-(p-(1-methyl-6-quinoliniocarbamoyl)phenoxyacetamido)-, ditosylate

Structural Information

Molecular Formula
C29H26N3O
SMILES
CC[N+]1=CC=C(C2=CC=CC=C21)/C(=C\C3=CC=CC=C3)/C4=CN(N(C4=O)C5=CC=CC=C5)C
InChI
InChI=1S/C29H26N3O/c1-3-31-19-18-24(25-16-10-11-17-28(25)31)26(20-22-12-6-4-7-13-22)27-21-30(2)32(29(27)33)23-14-8-5-9-15-23/h4-21H,3H2,1-2H3/q+1/b26-20+
InChIKey
ZEQUIPMCBHEBSF-LHLOQNFPSA-N
Compound name
4-[(E)-1-(1-ethylquinolin-1-ium-4-yl)-2-phenylethenyl]-1-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.20758 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.21486 216.1
[M+Na]+ 455.19680 224.4
[M-H]- 431.20030 226.3
[M+NH4]+ 450.24140 223.1
[M+K]+ 471.17074 209.2
[M+H-H2O]+ 415.20484 205.1
[M+HCOO]- 477.20578 233.8
[M+CH3COO]- 491.22143 223.9
[M+Na-2H]- 453.18225 218.4
[M]+ 432.20703 216.6
[M]- 432.20813 216.6
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.