CID 75467622

7-{[(tert-butoxy)carbonyl]amino}-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxylic acid

Structural Information

Molecular Formula
C15H25NO5
SMILES
CC1(C2C(C1(C(=O)O)NC(=O)OC(C)(C)C)CCCO2)C
InChI
InChI=1S/C15H25NO5/c1-13(2,3)21-12(19)16-15(11(17)18)9-7-6-8-20-10(9)14(15,4)5/h9-10H,6-8H2,1-5H3,(H,16,19)(H,17,18)
InChIKey
HXIDJHXBOPLOGY-UHFFFAOYSA-N
Compound name
8,8-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[4.2.0]octane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

299.17328 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.180556 171.7
[M+Na]+ 322.162498 174.7
[M-H]- 298.166004 174.5
[M+NH4]+ 317.207103 183.0
[M+K]+ 338.136438 178.8
[M+H-H2O]+ 282.170540 163.3
[M+HCOO]- 344.171481 183.9
[M+CH3COO]- 358.187131 206.1
[M+Na-2H]- 320.147946 175.7
[M]+ 299.17273142 181.1
[M]- 299.17382858 181.1
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

patents stripe