CID 208966

19056-21-4

Structural Information

Molecular Formula
C31H33N5O3
SMILES
CCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C(=O)NC4=C[N+](=CC=C4)CCC
InChI
InChI=1S/C31H31N5O3/c1-3-17-35-19-5-7-27(21-35)33-30(38)24-11-9-23(10-12-24)29(37)32-26-15-13-25(14-16-26)31(39)34-28-8-6-20-36(22-28)18-4-2/h5-16,19-22H,3-4,17-18H2,1-2H3,(H-2,32,33,34,37,38,39)/p+2
InChIKey
CHOTXRHURZIVGM-UHFFFAOYSA-P
Compound name
4-N-(1-propylpyridin-1-ium-3-yl)-1-N-[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.25836 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.26564 235.1
[M+Na]+ 546.24758 235.3
[M-H]- 522.25108 244.1
[M+NH4]+ 541.29218 234.9
[M+K]+ 562.22152 217.9
[M+H-H2O]+ 506.25562 225.7
[M+HCOO]- 568.25656 252.7
[M+CH3COO]- 582.27221 239.1
[M+Na-2H]- 544.23303 239.8
[M]+ 523.25781 232.1
[M]- 523.25891 232.1
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.