CID 129904019

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

Structural Information

Molecular Formula
C18H24N2O4
SMILES
CC(C)CCNC(=O)[C@H]1[C@H]2C(=O)N(C[C@H](O2)O1)CC3=CC=CC=C3
InChI
InChI=1S/C18H24N2O4/c1-12(2)8-9-19-17(21)15-16-18(22)20(11-14(23-15)24-16)10-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3,(H,19,21)/t14-,15+,16-/m0/s1
InChIKey
CHOVNECECVKTFF-XHSDSOJGSA-N
Compound name
(1S,5S,7R)-3-benzyl-N-(3-methylbutyl)-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

332.1736 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18088 180.7
[M+Na]+ 355.16282 184.8
[M-H]- 331.16632 185.7
[M+NH4]+ 350.20742 193.2
[M+K]+ 371.13676 184.0
[M+H-H2O]+ 315.17086 173.0
[M+HCOO]- 377.17180 195.1
[M+CH3COO]- 391.18745 213.6
[M+Na-2H]- 353.14827 181.6
[M]+ 332.17305 182.1
[M]- 332.17415 182.1
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.