CID 3064006

Cyclopentaneacetic acid, 2-hydroxy-alpha-phenyl-, 3-quinuclidinyl ester, hydrochloride

Structural Information

Molecular Formula
C20H27NO3
SMILES
C1CC(C(C1)O)C(C2=CC=CC=C2)C(=O)OC3CN4CCC3CC4
InChI
InChI=1S/C20H27NO3/c22-17-8-4-7-16(17)19(15-5-2-1-3-6-15)20(23)24-18-13-21-11-9-14(18)10-12-21/h1-3,5-6,14,16-19,22H,4,7-13H2
InChIKey
FQLVNRQCYDDSCB-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-(2-hydroxycyclopentyl)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1991 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 173.7
[M+Na]+ 352.18832 173.0
[M-H]- 328.19182 172.4
[M+NH4]+ 347.23292 190.6
[M+K]+ 368.16226 169.4
[M+H-H2O]+ 312.19636 166.3
[M+HCOO]- 374.19730 178.7
[M+CH3COO]- 388.21295 180.0
[M+Na-2H]- 350.17377 176.1
[M]+ 329.19855 170.7
[M]- 329.19965 170.7
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.