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]+ 325.17580 177.3
[M+Na]+ 347.15774 179.4
[M-H]- 323.16124 169.1
[M+NH4]+ 342.20234 197.2
[M+K]+ 363.13168 178.0
[M+H-H2O]+ 307.16578 169.4
[M+HCOO]- 369.16672 179.7
[M+CH3COO]- 383.18237 213.7
[M+Na-2H]- 345.14319 185.9
[M]+ 324.16797 183.5
[M]- 324.16907 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.