CID 56501

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

Structural Information

Molecular Formula
C20H25NO3
SMILES
CCC#CC(C1=CC=CC=C1)(C(=O)OC2C(N3CCC2CC3)C)O
InChI
InChI=1S/C20H25NO3/c1-3-4-12-20(23,17-8-6-5-7-9-17)19(22)24-18-15(2)21-13-10-16(18)11-14-21/h5-9,15-16,18,23H,3,10-11,13-14H2,1-2H3
InChIKey
VOCRJOMVKAJZBC-UHFFFAOYSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2-phenylhex-3-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 184.0
[M+Na]+ 350.17266 193.3
[M+NH4]+ 345.21726 188.6
[M+K]+ 366.14660 183.2
[M-H]- 326.17616 174.5
[M+Na-2H]- 348.15811 179.2
[M]+ 327.18289 181.8
[M]- 327.18399 181.8
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.