CID 34205

Dtxsid80950993

Structural Information

Molecular Formula

C₂₀H₂₆O₁₀S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C(C(C(COS(=O)(=O)C2=CC=C(C=C2)C)O)O)O)O

InChI

InChI=1S/C20H26O10S2/c1-13-3-7-15(8-4-13)31(25,26)29-11-17(21)19(23)20(24)18(22)12-30-32(27,28)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3

InChIKey

UVFYILYWNYVSNY-UHFFFAOYSA-N

Compound name

[2,3,4,5-tetrahydroxy-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 490.09674 Da
Monoisotopic Mass: 0.4
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]+	491.104016	204.0
[M+Na]+	513.085958	204.2
[M-H]-	489.089464	203.1
[M+NH4]+	508.130563	207.2
[M+K]+	529.059898	201.7
[M+H-H2O]+	473.094000	196.6
[M+HCOO]-	535.094941	205.2
[M+CH3COO]-	549.110591	224.0
[M+Na-2H]-	511.071406	204.2
[M]+	490.09619142	209.2
[M]-	490.09728858	209.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.