CID 3064729

1,1'-decamethylenebis(3-carboxyquinuclidinium iodide) dimethyl ester

Structural Information

Molecular Formula
C28H50N2O4
SMILES
COC(=O)C1C[N+]2(CCC1CC2)CCCCCCCCCC[N+]34CCC(CC3)C(C4)C(=O)OC
InChI
InChI=1S/C28H50N2O4/c1-33-27(31)25-21-29(17-11-23(25)12-18-29)15-9-7-5-3-4-6-8-10-16-30-19-13-24(14-20-30)26(22-30)28(32)34-2/h23-26H,3-22H2,1-2H3/q+2
InChIKey
KOJLKLFGYDHCRP-UHFFFAOYSA-N
Compound name
methyl 1-[10-(3-methoxycarbonyl-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.37704 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.38432 210.7
[M+Na]+ 501.36626 202.4
[M-H]- 477.36976 197.6
[M+NH4]+ 496.41086 224.2
[M+K]+ 517.34020 188.3
[M+H-H2O]+ 461.37430 202.2
[M+HCOO]- 523.37524 199.4
[M+CH3COO]- 537.39089 232.9
[M+Na-2H]- 499.35171 218.7
[M]+ 478.37649 210.6
[M]- 478.37759 210.6
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.