CID 58813

101711-03-9

Structural Information

Molecular Formula
C19H27NO3
SMILES
CC(C)C(C1=CC=CC=C1)(C(=O)OCC2CC3CCN2CC3)O
InChI
InChI=1S/C19H27NO3/c1-14(2)19(22,16-6-4-3-5-7-16)18(21)23-13-17-12-15-8-10-20(17)11-9-15/h3-7,14-15,17,22H,8-13H2,1-2H3
InChIKey
PCCTZZSPORIONB-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-2-ylmethyl 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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 178.0
[M+Na]+ 340.18832 178.1
[M-H]- 316.19182 173.7
[M+NH4]+ 335.23292 194.1
[M+K]+ 356.16226 175.5
[M+H-H2O]+ 300.19636 171.3
[M+HCOO]- 362.19730 182.3
[M+CH3COO]- 376.21295 209.9
[M+Na-2H]- 338.17377 185.0
[M]+ 317.19855 178.5
[M]- 317.19965 178.5
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.