CID 129904064

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

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CCCCNC(=O)[C@H]1[C@H]2C(=O)N(C[C@H](O2)O1)CC3=CC=CC=C3
InChI
InChI=1S/C17H22N2O4/c1-2-3-9-18-16(20)14-15-17(21)19(11-13(22-14)23-15)10-12-7-5-4-6-8-12/h4-8,13-15H,2-3,9-11H2,1H3,(H,18,20)/t13-,14+,15-/m0/s1
InChIKey
JGNYNLHEUKHPPW-ZNMIVQPWSA-N
Compound name
(1S,5S,7R)-3-benzyl-N-butyl-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

318.15796 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16524 175.4
[M+Na]+ 341.14718 180.3
[M-H]- 317.15068 180.5
[M+NH4]+ 336.19178 188.6
[M+K]+ 357.12112 179.1
[M+H-H2O]+ 301.15522 167.7
[M+HCOO]- 363.15616 191.2
[M+CH3COO]- 377.17181 209.6
[M+Na-2H]- 339.13263 178.0
[M]+ 318.15741 177.1
[M]- 318.15851 177.1
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.