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]+ 319.165236 175.4
[M+Na]+ 341.147178 180.3
[M-H]- 317.150684 180.5
[M+NH4]+ 336.191783 188.6
[M+K]+ 357.121118 179.1
[M+H-H2O]+ 301.155220 167.7
[M+HCOO]- 363.156161 191.2
[M+CH3COO]- 377.171811 209.6
[M+Na-2H]- 339.132626 178.0
[M]+ 318.15741142 177.1
[M]- 318.15850858 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.