CID 209067

19147-01-4

Structural Information

Molecular Formula
C29H29N5O3
SMILES
CC[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)CC
InChI
InChI=1S/C29H27N5O3/c1-3-33-17-5-7-25(19-33)31-28(36)22-11-9-21(10-12-22)27(35)30-24-15-13-23(14-16-24)29(37)32-26-8-6-18-34(4-2)20-26/h5-20H,3-4H2,1-2H3,(H-2,30,31,32,35,36,37)/p+2
InChIKey
BXPSNXQKVVQDPO-UHFFFAOYSA-P
Compound name
4-N-(1-ethylpyridin-1-ium-3-yl)-1-N-[4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

495.22705 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.23433 219.7
[M+Na]+ 518.21627 236.7
[M+NH4]+ 513.26087 226.1
[M+K]+ 534.19021 230.1
[M-H]- 494.21977 230.8
[M+Na-2H]- 516.20172 231.9
[M]+ 495.22650 225.8
[M]- 495.22760 225.8
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.