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
[(1R,5S)-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]+ 319.201616 180.0
[M+Na]+ 341.183558 186.6
[M-H]- 317.187064 180.6
[M+NH4]+ 336.228163 194.7
[M+K]+ 357.157498 184.6
[M+H-H2O]+ 301.191600 177.8
[M+HCOO]- 363.192541 186.6
[M+CH3COO]- 377.208191 187.1
[M+Na-2H]- 339.169006 185.3
[M]+ 318.19379142 179.7
[M]- 318.19488858 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.