CID 3042651

60172-13-6

Structural Information

Molecular Formula
C38H42N6O4
SMILES
CC[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)CC
InChI
InChI=1S/C38H40N6O4/c1-3-43-23-13-31(14-24-43)39-33(45)27-5-9-29(10-6-27)41-35(47)37-17-20-38(21-18-37,22-19-37)36(48)42-30-11-7-28(8-12-30)34(46)40-32-15-25-44(4-2)26-16-32/h5-16,23-26H,3-4,17-22H2,1-2H3,(H2,41,42,45,46,47,48)/p+2
InChIKey
ZMXVPLLHOFTMMT-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(1-ethylpyridin-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

646.3268 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.33408 237.7
[M+Na]+ 669.31602 231.7
[M-H]- 645.31952 240.6
[M+NH4]+ 664.36062 238.9
[M+K]+ 685.28996 218.6
[M+H-H2O]+ 629.32406 226.8
[M+HCOO]- 691.32500 241.8
[M+CH3COO]- 705.34065 263.5
[M+Na-2H]- 667.30147 249.7
[M]+ 646.32625 233.9
[M]- 646.32735 233.9
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.