CID 58820

3-quinuclidyl phenyl(3-methyl-1-pentynyl)glycolate a

Structural Information

Molecular Formula
C21H27NO3
SMILES
CCC(C)C#CC(C1=CC=CC=C1)(C(=O)OC2CN3CCC2CC3)O
InChI
InChI=1S/C21H27NO3/c1-3-16(2)9-12-21(24,18-7-5-4-6-8-18)20(23)25-19-15-22-13-10-17(19)11-14-22/h4-8,16-17,19,24H,3,10-11,13-15H2,1-2H3
InChIKey
ILCDYUPSRCDDOW-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-5-methyl-2-phenylhept-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1991 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20638 190.4
[M+Na]+ 364.18832 194.6
[M-H]- 340.19182 185.3
[M+NH4]+ 359.23292 203.8
[M+K]+ 380.16226 185.0
[M+H-H2O]+ 324.19636 178.4
[M+HCOO]- 386.19730 190.5
[M+CH3COO]- 400.21295 217.5
[M+Na-2H]- 362.17377 194.5
[M]+ 341.19855 185.3
[M]- 341.19965 185.3
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.