CID 3063753

Alpha-phenyl-1-cyclohexeneglycolic acid 3-quinuclidinyl ester

Structural Information

Molecular Formula
C21H27NO3
SMILES
C1CCC(=CC1)C(C2=CC=CC=C2)(C(=O)OC3CN4CCC3CC4)O
InChI
InChI=1S/C21H27NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-4,7-9,16,19,24H,2,5-6,10-15H2
InChIKey
FWJIGQBPCPODPX-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-(cyclohexen-1-yl)-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1991 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 177.3
[M+Na]+ 364.188318 175.9
[M-H]- 340.191824 175.3
[M+NH4]+ 359.232923 191.5
[M+K]+ 380.162258 172.2
[M+H-H2O]+ 324.196360 168.6
[M+HCOO]- 386.197301 180.4
[M+CH3COO]- 400.212951 182.7
[M+Na-2H]- 362.173766 184.9
[M]+ 341.19855142 173.5
[M]- 341.19964858 173.5
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.