CID 89959

Methyl arabinonate

Structural Information

Molecular Formula
C6H12O6
SMILES
COC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C6H12O6/c1-12-6(11)5(10)4(9)3(8)2-7/h3-5,7-10H,2H2,1H3/t3-,4-,5+/m1/s1
InChIKey
JWILWRLEBBNTFH-WDCZJNDASA-N
Compound name
methyl (2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

180.06339 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07067 137.6
[M+Na]+ 203.05261 142.3
[M-H]- 179.05611 132.3
[M+NH4]+ 198.09721 154.3
[M+K]+ 219.02655 142.8
[M+H-H2O]+ 163.06065 133.1
[M+HCOO]- 225.06159 153.0
[M+CH3COO]- 239.07724 171.6
[M+Na-2H]- 201.03806 137.5
[M]+ 180.06284 136.6
[M]- 180.06394 136.6
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.