(3R,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid

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Systematic / IUPAC Name: (3R,5R)-1,3,5-Trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

ID: Reference7814

Other Names: O-Feruloylquinate;
Cyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy}, (3R,5R)-

Formula: C17H20O9

Spectral Data

(3R,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic 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 3
No. of Spectra 2516
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 4/19/2018 1:22:14 PM
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Identificators

InChI InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m1/s1
InChI Key VTMFDSJJVNQXLT-XQCMRRNBSA-N
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)OC2C(CC(CC2O)(C(=O)O)O)O)O
CAS
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Other Names O-Feruloylquinate;
Cyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy}, (3R,5R)-

In Other Databases

PubChem 10177048
ChemSpider 8352553