CID 129903886

(1s,5s,6r)-3-benzyl-n-(3-hydroxypropyl)-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide

Structural Information

Molecular Formula
C16H20N2O5
SMILES
C1[C@@H]2O[C@@H]([C@@H](O2)C(=O)NCCCO)C(=O)N1CC3=CC=CC=C3
InChI
InChI=1S/C16H20N2O5/c19-8-4-7-17-15(20)13-14-16(21)18(10-12(22-13)23-14)9-11-5-2-1-3-6-11/h1-3,5-6,12-14,19H,4,7-10H2,(H,17,20)/t12-,13+,14-/m0/s1
InChIKey
AOMGFTCNWPKOCP-MJBXVCDLSA-N
Compound name
(1S,5S,7R)-3-benzyl-N-(3-hydroxypropyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1372 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14448 173.0
[M+Na]+ 343.12642 177.6
[M-H]- 319.12992 176.9
[M+NH4]+ 338.17102 185.3
[M+K]+ 359.10036 176.6
[M+H-H2O]+ 303.13446 165.6
[M+HCOO]- 365.13540 187.8
[M+CH3COO]- 379.15105 206.7
[M+Na-2H]- 341.11187 176.0
[M]+ 320.13665 174.1
[M]- 320.13775 174.1
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.