CID 208973

19060-34-5

Structural Information

Molecular Formula
C35H35N5O3
SMILES
CCC[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)CCC
InChI
InChI=1S/C35H33N5O3/c1-3-19-39-21-6-8-31(24-39)38-35(43)27-13-15-29(16-14-27)36-33(41)25-9-11-26(12-10-25)34(42)37-30-17-18-32-28(23-30)7-5-22-40(32)20-4-2/h5-18,21-24H,3-4,19-20H2,1-2H3,(H-2,36,37,38,41,42,43)/p+2
InChIKey
HYHZKYGVXXXZJK-UHFFFAOYSA-P
Compound name
1-N-[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]-4-N-(1-propylquinolin-1-ium-6-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.274 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.28128 248.0
[M+Na]+ 596.26322 247.8
[M-H]- 572.26672 257.2
[M+NH4]+ 591.30782 246.3
[M+K]+ 612.23716 229.9
[M+H-H2O]+ 556.27126 237.6
[M+HCOO]- 618.27220 263.2
[M+CH3COO]- 632.28785 249.5
[M+Na-2H]- 594.24867 253.0
[M]+ 573.27345 245.1
[M]- 573.27455 245.1
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.