CID 9835588

Glucosylisomaltol

Structural Information

Molecular Formula

C₁₂H₁₆O₈

SMILES

CC(=O)C1=C(C=CO1)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C12H16O8/c1-5(14)11-6(2-3-18-11)19-12-10(17)9(16)8(15)7(4-13)20-12/h2-3,7-10,12-13,15-17H,4H2,1H3

InChIKey

RRYYNIJTMYUJDC-UHFFFAOYSA-N

Compound name

1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 6
Patents: 288.0845 Da
Monoisotopic Mass: -1.2
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]+	289.091776	160.1
[M+Na]+	311.073718	166.3
[M-H]-	287.077224	163.3
[M+NH4]+	306.118323	172.2
[M+K]+	327.047658	166.7
[M+H-H2O]+	271.081760	154.9
[M+HCOO]-	333.082701	174.2
[M+CH3COO]-	347.098351	192.0
[M+Na-2H]-	309.059166	160.1
[M]+	288.08395142	161.3
[M]-	288.08504858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe