3-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-buten-1-ylidene)cyclohexyl β-D-glucopyranoside

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Systematic / IUPAC Name: 4-[2-Hydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one

ID: Reference8213

Other Names: 3-Buten-2-one, 4-[4-(β-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-

Formula: C19H30O8

Spectral Data

3-Hydroxy-3,5,5-trimethyl-4-(3-oxo-1-buten-1-ylidene)cyclohexyl 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 4
No. of Spectra 5758
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/27/2018 6:01:45 AM
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Identificators

InChI InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11?,12-,14-,15+,16-,17-,19?/m1/s1
InChI Key OSUSRWMGHUUXBY-OHWUEDFNSA-N
Canonical SMILES CC(=O)C=C=C1C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C
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Other Names 3-Buten-2-one, 4-[4-(β-D-glucopyranosyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]-

In Other Databases

ChemSpider 29814260
PubChem 45783010