CID 3046719

3-hydroxy-1-methyl-quinuclidinium iodide diphenylacetate (ester)

Structural Information

Molecular Formula
C22H26NO2
SMILES
C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H26NO2/c1-23-14-12-17(13-15-23)20(16-23)25-22(24)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20-21H,12-16H2,1H3/q+1
InChIKey
YKQRTNMWEYQWFA-UHFFFAOYSA-N
Compound name
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.19635 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.20363 175.5
[M+Na]+ 359.18557 190.2
[M+NH4]+ 354.23017 188.6
[M+K]+ 375.15951 179.7
[M-H]- 335.18907 179.8
[M+Na-2H]- 357.17102 180.5
[M]+ 336.19580 179.4
[M]- 336.19690 179.4
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.