CID 58827

2-methyl-3-quinuclidyl phenyl(1-propynyl)glycolate

Structural Information

Molecular Formula
C19H23NO3
SMILES
CC#CC(C1=CC=CC=C1)(C(=O)OC2C(N3CCC2CC3)C)O
InChI
InChI=1S/C19H23NO3/c1-3-11-19(22,16-7-5-4-6-8-16)18(21)23-17-14(2)20-12-9-15(17)10-13-20/h4-8,14-15,17,22H,9-10,12-13H2,1-2H3
InChIKey
NXXSDGZHVJSMIG-UHFFFAOYSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2-phenylpent-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.1678 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.175076 182.0
[M+Na]+ 336.157018 188.0
[M-H]- 312.160524 177.6
[M+NH4]+ 331.201623 196.8
[M+K]+ 352.130958 178.5
[M+H-H2O]+ 296.165060 170.3
[M+HCOO]- 358.166001 183.6
[M+CH3COO]- 372.181651 187.5
[M+Na-2H]- 334.142466 187.5
[M]+ 313.16725142 177.4
[M]- 313.16834858 177.4
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.