CID 3040966

Chembl3230789

Structural Information

Molecular Formula
C33H37N7O
SMILES
CCC[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)NC4=C5C=C(C=CC5=[N+](C=C4)CCC)N)N
InChI
InChI=1S/C33H35N7O/c1-3-16-39-18-13-26(14-19-39)36-24-6-8-25(9-7-24)38-33(41)28-11-10-27(22-30(28)35)37-31-15-20-40(17-4-2)32-12-5-23(34)21-29(31)32/h5-15,18-22H,3-4,16-17,34H2,1-2H3,(H3,35,38,41)/p+2
InChIKey
ATJUTXJKMYUQMD-UHFFFAOYSA-P
Compound name
2-amino-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

547.30597 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.31325 237.2
[M+Na]+ 570.29519 254.6
[M+NH4]+ 565.33979 244.5
[M+K]+ 586.26913 245.8
[M-H]- 546.29869 251.1
[M+Na-2H]- 568.28064 248.5
[M]+ 547.30542 244.2
[M]- 547.30652 244.2
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.