CID 3042653

60172-15-8

Structural Information

Molecular Formula
C40H46N6O4
SMILES
CCC[N+]1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C34CCC(CC3)(CC4)C(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=[N+](C=C6)CCC
InChI
InChI=1S/C40H44N6O4/c1-3-23-45-25-13-33(14-26-45)41-35(47)29-5-9-31(10-6-29)43-37(49)39-17-20-40(21-18-39,22-19-39)38(50)44-32-11-7-30(8-12-32)36(48)42-34-15-27-46(24-4-2)28-16-34/h5-16,25-28H,3-4,17-24H2,1-2H3,(H2,43,44,47,48,49,50)/p+2
InChIKey
QYVNQEZEPJEDPP-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.35803 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.36531 245.1
[M+Na]+ 697.34725 238.2
[M-H]- 673.35075 247.6
[M+NH4]+ 692.39185 245.2
[M+K]+ 713.32119 224.9
[M+H-H2O]+ 657.35529 233.9
[M+HCOO]- 719.35623 248.6
[M+CH3COO]- 733.37188 268.6
[M+Na-2H]- 695.33270 256.3
[M]+ 674.35748 241.8
[M]- 674.35858 241.8
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.