CID 208960

19056-07-6

Structural Information

Molecular Formula
C37H33N5O3
SMILES
CC[N+]1=CC=CC2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)[N+](=CC=C6)CC
InChI
InChI=1S/C37H31N5O3/c1-3-41-21-5-7-27-23-29(13-19-33(27)41)37(45)39-31-16-14-30(15-17-31)38-35(43)25-9-11-26(12-10-25)36(44)40-32-18-20-34-28(24-32)8-6-22-42(34)4-2/h5-24H,3-4H2,1-2H3,(H-2,38,39,40,43,44,45)/p+2
InChIKey
IDWSTBJCFSZIHQ-UHFFFAOYSA-P
Compound name
1-N-[4-[(1-ethylquinolin-1-ium-6-carbonyl)amino]phenyl]-4-N-(1-ethylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.25836 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.26564 252.3
[M+Na]+ 618.24758 253.5
[M-H]- 594.25108 262.5
[M+NH4]+ 613.29218 250.4
[M+K]+ 634.22152 235.5
[M+H-H2O]+ 578.25562 241.1
[M+HCOO]- 640.25656 267.1
[M+CH3COO]- 654.27221 253.9
[M+Na-2H]- 616.23303 259.3
[M]+ 595.25781 250.3
[M]- 595.25891 250.3
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.