CID 3039329

1-propyl-4-(p-((p-(1-propylpyridinium-4-yl)phenyl)carbamoyl)anilino)quinolinium dibromide

Structural Information

Molecular Formula
C33H34N4O
SMILES
CCC[N+]1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)CCC
InChI
InChI=1S/C33H32N4O/c1-3-20-36-22-17-26(18-23-36)25-9-13-29(14-10-25)35-33(38)27-11-15-28(16-12-27)34-31-19-24-37(21-4-2)32-8-6-5-7-30(31)32/h5-19,22-24H,3-4,20-21H2,1-2H3/p+2
InChIKey
LEDBOFPAWMLQGL-UHFFFAOYSA-P
Compound name
N-[4-(1-propylpyridin-1-ium-4-yl)phenyl]-4-[(1-propylquinolin-1-ium-4-yl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.27325 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.28053 236.5
[M+Na]+ 525.26247 239.0
[M-H]- 501.26597 245.9
[M+NH4]+ 520.30707 238.5
[M+K]+ 541.23641 219.1
[M+H-H2O]+ 485.27051 226.3
[M+HCOO]- 547.27145 252.7
[M+CH3COO]- 561.28710 236.6
[M+Na-2H]- 523.24792 242.5
[M]+ 502.27270 233.7
[M]- 502.27380 233.7
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.