CID 58772

3-(1-azabicyclo(2.2.2)oct-2-ene)methyl alpha-cyclopentyl-alpha-phenylglycolate 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]+ 342.20638 178.3
[M+Na]+ 364.18832 178.1
[M-H]- 340.19182 177.2
[M+NH4]+ 359.23292 194.8
[M+K]+ 380.16226 174.2
[M+H-H2O]+ 324.19636 171.1
[M+HCOO]- 386.19730 183.9
[M+CH3COO]- 400.21295 184.7
[M+Na-2H]- 362.17377 184.0
[M]+ 341.19855 177.0
[M]- 341.19965 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.