CID 3052424

68771-54-0

Structural Information

Molecular Formula
C33H31N5O3
SMILES
CC[N+]1=CC=CC(=C1)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)CC
InChI
InChI=1S/C33H29N5O3/c1-3-37-19-5-8-26(22-37)33(41)35-28-15-13-27(14-16-28)34-31(39)23-9-11-24(12-10-23)32(40)36-29-17-18-30-25(21-29)7-6-20-38(30)4-2/h5-22H,3-4H2,1-2H3,(H-2,34,35,36,39,40,41)/p+2
InChIKey
GUWDKMRHJPABMV-UHFFFAOYSA-P
Compound name
1-N-[4-[(1-ethylpyridin-1-ium-3-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.2427 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.24998 232.5
[M+Na]+ 568.23192 250.7
[M+NH4]+ 563.27652 239.4
[M+K]+ 584.20586 242.8
[M-H]- 544.23542 244.6
[M+Na-2H]- 566.21737 244.6
[M]+ 545.24215 239.2
[M]- 545.24325 239.2
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.