CID 3050239

6,7-dimethyl-6,7-diazabicyclo(3.2.2)non-3-alpha-yl tropate

Structural Information

Molecular Formula
C18H26N2O3
SMILES
CN1[C@@H]2CC[C@H](N1C)CC(C2)OC(=O)C(CO)C3=CC=CC=C3
InChI
InChI=1S/C18H26N2O3/c1-19-14-8-9-15(20(19)2)11-16(10-14)23-18(22)17(12-21)13-6-4-3-5-7-13/h3-7,14-17,21H,8-12H2,1-2H3/t14-,15+,16?,17?
InChIKey
CMETZZJMYSIMKL-RYTJFDOTSA-N
Compound name
[(1S,5R)-6,7-dimethyl-6,7-diazabicyclo[3.2.2]nonan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.19434 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.20162 180.0
[M+Na]+ 341.18356 186.6
[M-H]- 317.18706 180.6
[M+NH4]+ 336.22816 194.7
[M+K]+ 357.15750 184.6
[M+H-H2O]+ 301.19160 177.8
[M+HCOO]- 363.19254 186.6
[M+CH3COO]- 377.20819 187.1
[M+Na-2H]- 339.16901 185.3
[M]+ 318.19379 179.7
[M]- 318.19489 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.