CID 3052475

68772-36-1

Structural Information

Molecular Formula
C37H33N7O3
SMILES
C[N+]1=C2C=CC(=CC2=C(C=C1)NC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)C(=O)NC6=C[N+](=CC=C6)C)N
InChI
InChI=1S/C37H31N7O3/c1-43-20-3-4-31(23-43)42-37(47)26-9-12-29(13-10-26)40-35(45)24-5-7-25(8-6-24)36(46)41-30-16-14-28(15-17-30)39-33-19-21-44(2)34-18-11-27(38)22-32(33)34/h3-23H,38H2,1-2H3,(H2-,40,41,42,45,46,47)/p+2
InChIKey
CCJSPGKPRWGFBP-UHFFFAOYSA-P
Compound name
4-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.26447 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.27175 250.9
[M+Na]+ 646.25369 250.4
[M-H]- 622.25719 262.9
[M+NH4]+ 641.29829 246.2
[M+K]+ 662.22763 233.4
[M+H-H2O]+ 606.26173 239.7
[M+HCOO]- 668.26267 267.3
[M+CH3COO]- 682.27832 263.3
[M+Na-2H]- 644.23914 257.8
[M]+ 623.26392 245.4
[M]- 623.26502 245.5
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.