CID 177909

Ascopyrone t

Structural Information

Molecular Formula

C₆H₁₀O₅

SMILES

C1[C@H](OCC(C1=O)(O)O)CO

InChI

InChI=1S/C6H10O5/c7-2-4-1-5(8)6(9,10)3-11-4/h4,7,9-10H,1-3H2/t4-/m0/s1

InChIKey

AZTRKNAMMRCEQJ-BYPYZUCNSA-N

Compound name

(2S)-5,5-dihydroxy-2-(hydroxymethyl)oxan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 130
Patents: 162.05283 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]+	163.06011	130.6
[M+Na]+	185.04205	139.6
[M+NH4]+	180.08665	138.2
[M+K]+	201.01599	135.4
[M-H]-	161.04555	130.5
[M+Na-2H]-	183.02750	133.9
[M]+	162.05228	131.6
[M]-	162.05338	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe