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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10851 172.2
[M+Na]+ 357.09045 177.2
[M-H]- 333.09395 172.5
[M+NH4]+ 352.13505 179.5
[M+K]+ 373.06439 177.4
[M+H-H2O]+ 317.09849 165.6
[M+HCOO]- 379.09943 183.0
[M+CH3COO]- 393.11508 203.1
[M+Na-2H]- 355.07590 169.1
[M]+ 334.10068 170.8
[M]- 334.10178 170.8
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.