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]+ 505.271036 228.1
[M+Na]+ 527.252978 230.8
[M-H]- 503.256484 237.9
[M+NH4]+ 522.297583 229.7
[M+K]+ 543.226918 211.6
[M+H-H2O]+ 487.261020 218.7
[M+HCOO]- 549.261961 246.6
[M+CH3COO]- 563.277611 241.5
[M+Na-2H]- 525.238426 236.3
[M]+ 504.26321142 223.7
[M]- 504.26430858 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.