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

13
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

literature stripe

Patent stripe

patents stripe