3-[2-(β-D-Glucopyranosyloxy)-4-methoxyphenyl]propanoic acid

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Systematic / IUPAC Name: 3-{4-Methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl}propanoic acid

ID: Reference8105

Other Names: Benzenepropanoic acid, 2-(β-D-glucopyranosyloxy)-4-methoxy-

Formula: C16H22O9

Spectral Data

3-[2-(β-D-Glucopyranosyloxy)-4-methoxyphenyl]propanoic acid 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 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 7/20/2018 12:20:01 PM
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Identificators

InChI InChI=1S/C16H22O9/c1-23-9-4-2-8(3-5-12(18)19)10(6-9)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1
InChI Key LIVNOUBJFOXZOR-YMILTQATSA-N
Canonical SMILES COC1=CC(=C(C=C1)CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
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Other Names Benzenepropanoic acid, 2-(β-D-glucopyranosyloxy)-4-methoxy-

In Other Databases

ChemSpider 9275569
PubChem 11100427