2-Hydroxy-4,4,6,6-tetramethyl-2-(2-methyl-1-propen-1-yl)-3,5-dioxocyclohexyl 6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranoside

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Systematic / IUPAC Name: 2-Hydroxy-4,4,6,6-tetramethyl-2-(2-methyl-1-propen-1-yl)-3,5-dioxocyclohexyl 6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranoside

ID: Reference7627

Other Names: 1,3-Cyclohexanedione, 4-hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-propen-1-yl)-5-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}- ;
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylprop-1-en-1-yl)-3,5-dioxocyclohexyl]oxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Formula: C27H36O13

Spectral Data

2-Hydroxy-4,4,6,6-tetramethyl-2-(2-methyl-1-propen-1-yl)-3,5-dioxocyclohexyl 6-O-(3,4,5-trihydroxybenzoyl)-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 2
No. of Spectra 2212
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 3/26/2018 7:12:59 AM
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Identificators

InChI InChI=1S/C27H36O13/c1-11(2)9-27(37)23(36)25(3,4)22(35)26(5,6)24(27)40-21-19(33)18(32)17(31)15(39-21)10-38-20(34)12-7-13(28)16(30)14(29)8-12/h7-9,15,17-19,21,24,28-33,37H,10H2,1-6H3/t15-,17-,18+,19-,21+,24?,27?/m1/s1
InChI Key ZOEFIRUNMVHSJA-XXZDZOCTSA-N
Canonical SMILES CC(=CC1(C(C(C(=O)C(C1=O)(C)C)(C)C)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O)C
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Other Names 1,3-Cyclohexanedione, 4-hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-propen-1-yl)-5-{[6-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranosyl]oxy}- ;
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[2-hydroxy-4,4,6,6-tetramethyl-2-(2-methylprop-1-en-1-yl)-3,5-dioxocyclohexyl]oxy}oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

In Other Databases

PubChem 51136364
ChemSpider 29814230