CID 146475

Sn 5673

Structural Information

Molecular Formula
C27H25N5O3
SMILES
C[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)C
InChI
InChI=1S/C27H23N5O3/c1-31-15-3-5-23(17-31)29-26(34)20-9-7-19(8-10-20)25(33)28-22-13-11-21(12-14-22)27(35)30-24-6-4-16-32(2)18-24/h3-18H,1-2H3,(H-2,28,29,30,33,34,35)/p+2
InChIKey
BKKKAWUFFYNYKO-UHFFFAOYSA-P
Compound name
4-N-(1-methylpyridin-1-ium-3-yl)-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.19574 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.20302 211.0
[M+Na]+ 490.18496 228.4
[M+NH4]+ 485.22956 217.7
[M+K]+ 506.15890 222.3
[M-H]- 466.18846 222.1
[M+Na-2H]- 488.17041 223.7
[M]+ 467.19519 217.1
[M]- 467.19629 217.1
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.