4-[(β-D-Glucopyranosyloxy)methyl]-6,7-dihydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate

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Systematic / IUPAC Name: [6,7-Dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

ID: Reference8240

Other Names: Butanoic acid, 3-methyl-, 4-[(β-D-glucopyranosyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl ester

Formula: C21H34O12

Spectral Data

4-[(β-D-Glucopyranosyloxy)methyl]-6,7-dihydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl 3-methylbutanoate 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 4293
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 10/12/2018 7:06:03 AM
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Identificators

InChI InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11?,12-,13?,15?,16-,17+,18-,19?,20-,21?/m1/s1
InChI Key HOCKGUMMVOPFFC-IWWDQQOVSA-N
Canonical SMILES CC(C)CC(=O)OC1C2C(CC(C2(CO)O)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O
CAS
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Other Names Butanoic acid, 3-methyl-, 4-[(β-D-glucopyranosyloxy)methyl]-1,4a,5,6,7,7a-hexahydro-6,7-dihydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl ester

In Other Databases

PubChem 45359563
ChemSpider 22913068