CID 162497

Cain quinolinium

Structural Information

Molecular Formula
C31H32N6O
SMILES
CC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=C5C=C(C=CC5=[N+](C=C4)CC)N
InChI
InChI=1S/C31H30N6O/c1-3-36-18-15-27(16-19-36)33-24-10-12-26(13-11-24)35-31(38)22-5-8-25(9-6-22)34-29-17-20-37(4-2)30-14-7-23(32)21-28(29)30/h5-21H,3-4,32H2,1-2H3,(H,35,38)/p+2
InChIKey
PCXUKRQJSLFFCD-UHFFFAOYSA-P
Compound name
4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

504.26376 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.27104 228.1
[M+Na]+ 527.25298 230.8
[M-H]- 503.25648 237.9
[M+NH4]+ 522.29758 229.7
[M+K]+ 543.22692 211.6
[M+H-H2O]+ 487.26102 218.7
[M+HCOO]- 549.26196 246.6
[M+CH3COO]- 563.27761 241.5
[M+Na-2H]- 525.23843 236.3
[M]+ 504.26321 223.7
[M]- 504.26431 223.7
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.