CID 58772

Mandelic acid, alpha-cyclopentyl-, (1-azabicyclo(2.2.2)oct-2-en-3-yl)methyl ester, hydrochloride

Structural Information

Molecular Formula
C21H27NO3
SMILES
C1CCC(C1)C(C2=CC=CC=C2)(C(=O)OCC3=CN4CCC3CC4)O
InChI
InChI=1S/C21H27NO3/c23-20(25-15-17-14-22-12-10-16(17)11-13-22)21(24,19-8-4-5-9-19)18-6-2-1-3-7-18/h1-3,6-7,14,16,19,24H,4-5,8-13,15H2
InChIKey
IDANHQYFDBKNPJ-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]oct-2-en-3-ylmethyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1991 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 178.3
[M+Na]+ 364.188318 178.1
[M-H]- 340.191824 177.2
[M+NH4]+ 359.232923 194.8
[M+K]+ 380.162258 174.2
[M+H-H2O]+ 324.196360 171.1
[M+HCOO]- 386.197301 183.9
[M+CH3COO]- 400.212951 184.7
[M+Na-2H]- 362.173766 184.0
[M]+ 341.19855142 177.0
[M]- 341.19964858 177.0
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.