CID 3075230

5,7-di(ethoxycarbonylmethyl)-6-oxo-1,3-diazaadamantane

Structural Information

Molecular Formula
C16H24N2O5
SMILES
CCC(=O)OCC12CN3CC(C1=O)(CN(C2)C3)CC(=O)OCC
InChI
InChI=1S/C16H24N2O5/c1-3-12(19)23-10-16-8-17-6-15(14(16)21,5-13(20)22-4-2)7-18(9-16)11-17/h3-11H2,1-2H3
InChIKey
SAMFIBAUMKWPMH-UHFFFAOYSA-N
Compound name
[7-(2-ethoxy-2-oxoethyl)-6-oxo-1,3-diazatricyclo[3.3.1.13,7]decan-5-yl]methyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.16852 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.175796 177.3
[M+Na]+ 347.157738 179.4
[M-H]- 323.161244 169.1
[M+NH4]+ 342.202343 197.2
[M+K]+ 363.131678 178.0
[M+H-H2O]+ 307.165780 169.4
[M+HCOO]- 369.166721 179.7
[M+CH3COO]- 383.182371 213.7
[M+Na-2H]- 345.143186 185.9
[M]+ 324.16797142 183.5
[M]- 324.16906858 183.5
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.