CID 58168

Alpha-benzylcyclopropaneglycolic acid 3-quinuclidinyl ester

Structural Information

Molecular Formula
C19H25NO3
SMILES
C1CC1C(CC2=CC=CC=C2)(C(=O)OC3CN4CCC3CC4)O
InChI
InChI=1S/C19H25NO3/c21-18(23-17-13-20-10-8-15(17)9-11-20)19(22,16-6-7-16)12-14-4-2-1-3-5-14/h1-5,15-17,22H,6-13H2
InChIKey
CFCSBBISFREYTC-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-cyclopropyl-2-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.18344 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19072 173.6
[M+Na]+ 338.17266 176.3
[M-H]- 314.17616 173.0
[M+NH4]+ 333.21726 184.8
[M+K]+ 354.14660 171.8
[M+H-H2O]+ 298.18070 166.1
[M+HCOO]- 360.18164 179.2
[M+CH3COO]- 374.19729 180.1
[M+Na-2H]- 336.15811 181.6
[M]+ 315.18289 175.6
[M]- 315.18399 175.6
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.