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]+ 300.18056 174.8
[M+Na]+ 322.16250 176.5
[M+NH4]+ 317.20710 178.4
[M+K]+ 338.13644 172.8
[M-H]- 298.16600 171.5
[M+Na-2H]- 320.14795 174.1
[M]+ 299.17273 172.9
[M]- 299.17383 172.9
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