2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranoside

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Systematic / IUPAC Name: 2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranoside

ID: Reference7822

Other Names: β-D-Glucopyranoside, 2-phenylethyl, 3-(4-carboxy-3-hydroxy-3-methylbutanoate);
5-{[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

Formula: C20H28O10

Spectral Data

2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-β-D-glucopyranoside mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 3
No. of Spectra 2340
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 4/20/2018 10:00:28 AM
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Identificators

InChI InChI=1S/C20H28O10/c1-20(27,9-14(22)23)10-15(24)30-18-16(25)13(11-21)29-19(17(18)26)28-8-7-12-5-3-2-4-6-12/h2-6,13,16-19,21,25-27H,7-11H2,1H3,(H,22,23)/t13-,16-,17-,18+,19-,20?/m1/s1
InChI Key WGMNBGJQXOIVGA-HJVQXQJGSA-N
Canonical SMILES CC(CC(=O)O)(CC(=O)OC1C(C(OC(C1O)OCCC2=CC=CC=C2)CO)O)O
CAS
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Other Names β-D-Glucopyranoside, 2-phenylethyl, 3-(4-carboxy-3-hydroxy-3-methylbutanoate);
5-{[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanoic acid

In Other Databases

PubChem 57509461
ChemSpider 29814681