Methyl (1S,4aR,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-4a,7-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

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Systematic / IUPAC Name: Methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

ID: Reference8233

Other Names: Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-6-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)-

Formula: C26H32O14

Spectral Data

Methyl (1S,4aR,6S,7R,7aS)-1-(β-D-glucopyranosyloxy)-4a,7-dihydroxy-6-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 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 4
No. of Spectra 6194
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/4/2018 12:44:02 PM
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Identificators

InChI InChI=1S/C26H32O14/c1-25(34)16(39-17(29)8-5-12-3-6-13(28)7-4-12)9-26(35)14(22(33)36-2)11-37-24(21(25)26)40-23-20(32)19(31)18(30)15(10-27)38-23/h3-8,11,15-16,18-21,23-24,27-28,30-32,34-35H,9-10H2,1-2H3/b8-5+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1
InChI Key NQXDDVZOWBZZHN-CRSYUQHVSA-N
Canonical SMILES CC1(C(CC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)OC(=O)C=CC4=CC=C(C=C4)O)O
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Other Names Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a,7-dihydroxy-6-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, methyl ester, (1S,4aR,6S,7R,7aS)-

In Other Databases

ChemSpider 22913138
PubChem 23815404