CID 208969

19060-32-3

Structural Information

Molecular Formula
C31H27N5O3
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)C
InChI
InChI=1S/C31H25N5O3/c1-35-17-4-6-27(20-35)34-31(39)23-11-13-25(14-12-23)32-29(37)21-7-9-22(10-8-21)30(38)33-26-15-16-28-24(19-26)5-3-18-36(28)2/h3-20H,1-2H3,(H-2,32,33,34,37,38,39)/p+2
InChIKey
JYJYFJBCZKCPIF-UHFFFAOYSA-P
Compound name
1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]-4-N-(1-methylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.21136 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.21864 223.8
[M+Na]+ 540.20058 242.4
[M+NH4]+ 535.24518 231.0
[M+K]+ 556.17452 235.0
[M-H]- 516.20408 236.0
[M+Na-2H]- 538.18603 236.4
[M]+ 517.21081 230.6
[M]- 517.21191 230.6
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.