CID 124721

Sn 16814

Structural Information

Molecular Formula
C36H38N6O4
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C34CCC(CC3)(CC4)C(=O)NC5=CC=C(C=C5)C(=O)NC6=C[N+](=CC=C6)C
InChI
InChI=1S/C36H36N6O4/c1-41-21-3-5-29(23-41)37-31(43)25-7-11-27(12-8-25)39-33(45)35-15-18-36(19-16-35,20-17-35)34(46)40-28-13-9-26(10-14-28)32(44)38-30-6-4-22-42(2)24-30/h3-14,21-24H,15-20H2,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2
InChIKey
WWIVYJLQNDBJED-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

618.2955 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.30278 227.1
[M+Na]+ 641.28472 239.9
[M+NH4]+ 636.32932 236.6
[M+K]+ 657.25866 230.6
[M-H]- 617.28822 235.5
[M+Na-2H]- 639.27017 235.3
[M]+ 618.29495 231.8
[M]- 618.29605 231.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.