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]+ 342.20638 189.2
[M+Na]+ 364.18832 193.8
[M-H]- 340.19182 184.2
[M+NH4]+ 359.23292 202.8
[M+K]+ 380.16226 183.7
[M+H-H2O]+ 324.19636 177.0
[M+HCOO]- 386.19730 190.3
[M+CH3COO]- 400.21295 216.7
[M+Na-2H]- 362.17377 194.4
[M]+ 341.19855 184.7
[M]- 341.19965 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.