CID 13371155

2-hydroxy-2-phenyl-3-octynoic acid 3-quinuclidinyl ester

Structural Information

Molecular Formula
C21H27NO3
SMILES
CCCCC#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C21H27NO3/c1-2-3-4-8-13-21(24,18-9-6-5-7-10-18)20(23)25-19-16-22-14-11-17(19)12-15-22/h5-7,9-10,17,19,24H,2-4,11-12,14-16H2,1H3
InChIKey
XPHXHBLHLJORRU-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyloct-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1991 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.206376 189.2
[M+Na]+ 364.188318 193.8
[M-H]- 340.191824 184.2
[M+NH4]+ 359.232923 202.8
[M+K]+ 380.162258 183.7
[M+H-H2O]+ 324.196360 177.0
[M+HCOO]- 386.197301 190.3
[M+CH3COO]- 400.212951 216.7
[M+Na-2H]- 362.173766 194.4
[M]+ 341.19855142 184.7
[M]- 341.19964858 184.7
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.