CID 58883

2-methyl-3-quinuclidinyl phenyl(1-cyclopentenyl)glycolate

Structural Information

Molecular Formula
C21H27NO3
SMILES
CC1C(C2CCN1CC2)OC(=O)C(C3=CCCC3)(C4=CC=CC=C4)O
InChI
InChI=1S/C21H27NO3/c1-15-19(16-11-13-22(15)14-12-16)25-20(23)21(24,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-9,15-16,19,24H,5-6,10-14H2,1H3
InChIKey
IARSIZNKNRSSEI-UHFFFAOYSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-(cyclopenten-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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 179.6
[M+Na]+ 364.188318 180.2
[M-H]- 340.191824 178.9
[M+NH4]+ 359.232923 196.4
[M+K]+ 380.162258 176.4
[M+H-H2O]+ 324.196360 172.6
[M+HCOO]- 386.197301 185.2
[M+CH3COO]- 400.212951 186.3
[M+Na-2H]- 362.173766 184.6
[M]+ 341.19855142 178.7
[M]- 341.19964858 178.7
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.