CID 113794

Of-1661

Structural Information

Molecular Formula
C22H38N2O5
SMILES
COC(=O)C1C[N+]2(CCC1CC2)CCOCC[N+]34CCC(CC3)C(C4)C(=O)OC
InChI
InChI=1S/C22H38N2O5/c1-27-21(25)19-15-23(7-3-17(19)4-8-23)11-13-29-14-12-24-9-5-18(6-10-24)20(16-24)22(26)28-2/h17-20H,3-16H2,1-2H3/q+2
InChIKey
HQWLINBOESCVJJ-UHFFFAOYSA-N
Compound name
methyl 1-[2-[2-(3-methoxycarbonyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethoxy]ethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.27808 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.28536 187.4
[M+Na]+ 433.26730 181.6
[M-H]- 409.27080 175.7
[M+NH4]+ 428.31190 203.6
[M+K]+ 449.24124 169.2
[M+H-H2O]+ 393.27534 180.1
[M+HCOO]- 455.27628 178.4
[M+CH3COO]- 469.29193 219.6
[M+Na-2H]- 431.25275 199.0
[M]+ 410.27753 187.4
[M]- 410.27863 187.4
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.