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1,5-Anhydro-2,3-dideoxy-D-erythrohexitol 5-(3,4-dimethoxy-5-hydroxybenzoate)-6-(3,4-dimethoxy-4-acetoxy-5-oxobenzoate)
SpectraBase Compound ID AISDQz75z3H
InChI InChI=1S/C26H30O13/c1-14(27)39-26(35-5)21(29)11-16(12-22(26)33-3)24(30)37-13-20-18(7-6-8-36-20)38-25(31)15-9-17(28)23(34-4)19(10-15)32-2/h9-12,18,20,28H,6-8,13H2,1-5H3/t18-,20+,26?/m0/s1
InChIKey BHTIWKHPHJZYNE-OWFVSNTBSA-N
Mol Weight 550.51 g/mol
Molecular Formula C26H30O13
Exact Mass 550.168641 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KWYOr6xjsNE
Name 1,5-Anhydro-2,3-dideoxy-D-erythrohexitol 5-(3,4-dimethoxy-5-hydroxybenzoate)-6-(3,4-dimethoxy-4-acetoxy-5-oxobenzoate)
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H30O13
InChI InChI=1S/C26H30O13/c1-14(27)39-26(35-5)21(29)11-16(12-22(26)33-3)24(30)37-13-20-18(7-6-8-36-20)38-25(31)15-9-17(28)23(34-4)19(10-15)32-2/h9-12,18,20,28H,6-8,13H2,1-5H3/t18-,20+,26?/m0/s1
InChIKey BHTIWKHPHJZYNE-OWFVSNTBSA-N
Molecular Weight 550.513 g/mol
SMILES Oc1cc(C(O[C@@]2([C@@](COC(C3=CC(C(C(=C3)OC)(OC(=O)C)OC)=O)=O)(OCCC2)[H])[H])=O)cc(c1OC)OC
SPLASH splash10-0006-0000900000-12739ea563c51b60ab2e
Source of Spectrum C-116-3363-14
Synonyms 1,5-Anhydro-2,3-dideoxy-D-erythro-hexitol 2-hydro-3,4-dimethylphenyl-6-carboxylate 2'-oxo-3,4-dimethoxy-3'-acetoxyphenyl-6'-carboxylate
Wiley ID 1405663