CID 57978

2-(hydroxymethyl)-2-phenylbutyric acid 3-quinuclidinyl ester hydrochloride

Structural Information

Molecular Formula
C18H25NO3
SMILES
CCC(CO)(C1=CC=CC=C1)C(=O)OC2CN3CCC2CC3
InChI
InChI=1S/C18H25NO3/c1-2-18(13-20,15-6-4-3-5-7-15)17(21)22-16-12-19-10-8-14(16)9-11-19/h3-7,14,16,20H,2,8-13H2,1H3
InChIKey
FIBLJBIFHQEFQV-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-(hydroxymethyl)-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.18344 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.19072 168.0
[M+Na]+ 326.17266 177.3
[M+NH4]+ 321.21726 176.9
[M+K]+ 342.14660 170.9
[M-H]- 302.17616 166.3
[M+Na-2H]- 324.15811 166.9
[M]+ 303.18289 168.7
[M]- 303.18399 168.7
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.