CID 131750866

(s)-a-amino-2,5-dihydro-5-oxo-4-isoxazolepropanoic acid n2-glucoside

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₉

SMILES

C1=C(C(=O)ON1C2C(C(C(C(O2)CO)O)O)O)CC(C(=O)O)N

InChI

InChI=1S/C12H18N2O9/c13-5(11(19)20)1-4-2-14(23-12(4)21)10-9(18)8(17)7(16)6(3-15)22-10/h2,5-10,15-18H,1,3,13H2,(H,19,20)

InChIKey

OURYTICKCZBKFC-UHFFFAOYSA-N

Compound name

2-amino-3-[5-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-oxazol-4-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 334.10123 Da
Monoisotopic Mass: -5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	335.108506	172.2
[M+Na]+	357.090448	177.2
[M-H]-	333.093954	172.5
[M+NH4]+	352.135053	179.5
[M+K]+	373.064388	177.4
[M+H-H2O]+	317.098490	165.6
[M+HCOO]-	379.099431	183.0
[M+CH3COO]-	393.115081	203.1
[M+Na-2H]-	355.075896	169.1
[M]+	334.10068142	170.8
[M]-	334.10177858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.