CID 5288598

2-amino-3-(3-hydroxy-7,8-dihydro-6h-cyclohepta[d]-4-isoxazolyl)propionic acid

Structural Information

Molecular Formula
C11H14N2O4
SMILES
C1CC=C(C2=C(C1)ONC2=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKey
HJEPOXZLPHUVFE-ZETCQYMHSA-N
Compound name
(2S)-2-amino-3-(3-oxo-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

238.09535 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.10263 148.7
[M+Na]+ 261.08457 153.7
[M-H]- 237.08807 151.0
[M+NH4]+ 256.12917 163.4
[M+K]+ 277.05851 156.3
[M+H-H2O]+ 221.09261 142.5
[M+HCOO]- 283.09355 165.6
[M+CH3COO]- 297.10920 189.6
[M+Na-2H]- 259.07002 150.9
[M]+ 238.09480 143.9
[M]- 238.09590 143.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe