CID 58808

101711-00-6

Structural Information

Molecular Formula
C19H27NO3
SMILES
CC1C(C2CCN1CC2)OC(=O)C(C3=CC=CC=C3)(C(C)C)O
InChI
InChI=1S/C19H27NO3/c1-13(2)19(22,16-7-5-4-6-8-16)18(21)23-17-14(3)20-11-9-15(17)10-12-20/h4-8,13-15,17,22H,9-12H2,1-3H3
InChIKey
MLORIUYYKBHBAX-UHFFFAOYSA-N
Compound name
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) 2-hydroxy-3-methyl-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1991 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.206376 178.9
[M+Na]+ 340.188318 179.9
[M-H]- 316.191824 175.0
[M+NH4]+ 335.232923 195.2
[M+K]+ 356.162258 177.3
[M+H-H2O]+ 300.196360 172.4
[M+HCOO]- 362.197301 183.1
[M+CH3COO]- 376.212951 211.1
[M+Na-2H]- 338.173766 185.1
[M]+ 317.19855142 179.8
[M]- 317.19964858 179.8
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.