CID 3052456

68772-13-4

Structural Information

Molecular Formula
C33H36N6O
SMILES
CCC[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)CCC)N
InChI
InChI=1S/C33H34N6O/c1-3-18-38-20-15-29(16-21-38)35-26-10-12-28(13-11-26)37-33(40)24-5-8-27(9-6-24)36-31-17-22-39(19-4-2)32-14-7-25(34)23-30(31)32/h5-17,20-23H,3-4,18-19,34H2,1-2H3,(H,37,40)/p+2
InChIKey
OTXLIPAOSRLZBT-UHFFFAOYSA-P
Compound name
4-[(6-amino-1-propylquinolin-1-ium-4-yl)amino]-N-[4-[(1-propylpyridin-1-ium-4-yl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.29504 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.30232 234.5
[M+Na]+ 555.28426 253.1
[M+NH4]+ 550.32886 242.5
[M+K]+ 571.25820 243.4
[M-H]- 531.28776 248.3
[M+Na-2H]- 553.26971 246.8
[M]+ 532.29449 241.8
[M]- 532.29559 241.8
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.