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: 19
Patents: 180.06339 Da
Monoisotopic Mass: -2.4
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]+	181.07067	137.5
[M+Na]+	203.05261	142.6
[M+NH4]+	198.09721	141.1
[M+K]+	219.02655	143.3
[M-H]-	179.05611	131.6
[M+Na-2H]-	201.03806	135.7
[M]+	180.06284	135.7
[M]-	180.06394	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe