CID 100089

Benzylidene glucose

Structural Information

Molecular Formula

C₁₃H₁₆O₆

SMILES

C1C2C(C(C(C(O2)O)O)O)OC(O1)C3=CC=CC=C3

InChI

InChI=1S/C13H16O6/c14-9-10(15)12(16)18-8-6-17-13(19-11(8)9)7-4-2-1-3-5-7/h1-5,8-16H,6H2

InChIKey

FOLRUCXBTYDAQK-UHFFFAOYSA-N

Compound name

2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 18
References: 182
Patents: 268.0947 Da
Monoisotopic Mass: -0.7
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]+	269.10198	158.2
[M+Na]+	291.08392	163.9
[M-H]-	267.08742	163.6
[M+NH4]+	286.12852	169.5
[M+K]+	307.05786	164.4
[M+H-H2O]+	251.09196	151.5
[M+HCOO]-	313.09290	169.3
[M+CH3COO]-	327.10855	190.3
[M+Na-2H]-	289.06937	163.5
[M]+	268.09415	155.6
[M]-	268.09525	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe