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]+ 318.20638 178.9
[M+Na]+ 340.18832 179.9
[M-H]- 316.19182 175.0
[M+NH4]+ 335.23292 195.2
[M+K]+ 356.16226 177.3
[M+H-H2O]+ 300.19636 172.4
[M+HCOO]- 362.19730 183.1
[M+CH3COO]- 376.21295 211.1
[M+Na-2H]- 338.17377 185.1
[M]+ 317.19855 179.8
[M]- 317.19965 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.