CID 10065218

(1s,5s,6r)-3-benzyl-6-(piperidine-1-carbonyl)-7,8-dioxa-3-azabicyclo[3.2.1]octan-4-one

Structural Information

Molecular Formula
C18H22N2O4
SMILES
C1CCN(CC1)C(=O)[C@H]2[C@H]3C(=O)N(C[C@H](O3)O2)CC4=CC=CC=C4
InChI
InChI=1S/C18H22N2O4/c21-17(19-9-5-2-6-10-19)15-16-18(22)20(12-14(23-15)24-16)11-13-7-3-1-4-8-13/h1,3-4,7-8,14-16H,2,5-6,9-12H2/t14-,15+,16-/m0/s1
InChIKey
BKJXHTXGHDYMGI-XHSDSOJGSA-N
Compound name
(1S,5S,7R)-3-benzyl-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.15796 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 176.9
[M+Na]+ 353.14718 180.5
[M-H]- 329.15068 183.0
[M+NH4]+ 348.19178 187.7
[M+K]+ 369.12112 179.0
[M+H-H2O]+ 313.15522 167.6
[M+HCOO]- 375.15616 187.0
[M+CH3COO]- 389.17181 185.5
[M+Na-2H]- 351.13263 177.0
[M]+ 330.15741 173.1
[M]- 330.15851 173.1
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.