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]+ 342.20638 177.3
[M+Na]+ 364.18832 175.9
[M-H]- 340.19182 175.3
[M+NH4]+ 359.23292 191.5
[M+K]+ 380.16226 172.2
[M+H-H2O]+ 324.19636 168.6
[M+HCOO]- 386.19730 180.4
[M+CH3COO]- 400.21295 182.7
[M+Na-2H]- 362.17377 184.9
[M]+ 341.19855 173.5
[M]- 341.19965 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.