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 179.4
[M+Na]+ 359.18557 180.1
[M-H]- 335.18907 179.8
[M+NH4]+ 354.23017 196.3
[M+K]+ 375.15951 170.2
[M+H-H2O]+ 319.19361 171.6
[M+HCOO]- 381.19455 186.4
[M+CH3COO]- 395.21020 207.5
[M+Na-2H]- 357.17102 188.8
[M]+ 336.19580 177.3
[M]- 336.19690 177.3
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.