CID 156613987

Wp-1122

Structural Information

Molecular Formula

C₁₀H₁₆O₇

SMILES

CC(=O)OC[C@H]([C@H]([C@@H](CC=O)OC(=O)C)O)O

InChI

InChI=1S/C10H16O7/c1-6(12)16-5-8(14)10(15)9(3-4-11)17-7(2)13/h4,8-10,14-15H,3,5H2,1-2H3/t8-,9-,10-/m1/s1

InChIKey

BYPTXUKSDKAPKO-OPRDCNLKSA-N

Compound name

[(2R,3R,4R)-4-acetyloxy-2,3-dihydroxy-6-oxohexyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 90
Patents: 248.0896 Da
Monoisotopic Mass: -1.7
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]+	249.09688	153.3
[M+Na]+	271.07882	157.6
[M-H]-	247.08232	150.4
[M+NH4]+	266.12342	168.6
[M+K]+	287.05276	158.8
[M+H-H2O]+	231.08686	148.0
[M+HCOO]-	293.08780	170.2
[M+CH3COO]-	307.10345	189.0
[M+Na-2H]-	269.06427	151.5
[M]+	248.08905	157.0
[M]-	248.09015	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe