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(2,6-dimethylphenyl) (2R,3S,4R)-6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-3-oxidanyl-4-phenylsulfanyl-hexanoate
SpectraBase Compound ID LKMiij4wKoq
InChI InChI=1S/C29H32O5S/c1-19-9-8-10-20(2)26(19)34-28(31)21(3)27(30)29(4,35-23-11-6-5-7-12-23)16-15-22-13-14-24-25(17-22)33-18-32-24/h5-14,17,21,27,30H,15-16,18H2,1-4H3/t21-,27+,29-/m1/s1
InChIKey HEPZJWYUBUNTJC-WTILKEDBSA-N
Mol Weight 492.6 g/mol
Molecular Formula C29H32O5S
Exact Mass 492.197045 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LeA5fsfS6xQ
Name (2,6-dimethylphenyl) (2R,3S,4R)-6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-3-oxidanyl-4-phenylsulfanyl-hexanoate
Comments Less than 3 mono-isotopic peaks
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Formula C29H32O5S
InChI InChI=1S/C29H32O5S/c1-19-9-8-10-20(2)26(19)34-28(31)21(3)27(30)29(4,35-23-11-6-5-7-12-23)16-15-22-13-14-24-25(17-22)33-18-32-24/h5-14,17,21,27,30H,15-16,18H2,1-4H3/t21-,27+,29-/m1/s1
InChIKey HEPZJWYUBUNTJC-WTILKEDBSA-N
Molecular Weight 492.630 g/mol
SMILES O[C@]([C@](Sc1ccccc1)(CCc1cc2OCOc2cc1)C)([C@](C(Oc1c(cccc1C)C)=O)(C)[H])[H]
SPLASH splash10-000i-0900200000-a33948b0401c5b75713d
Source of Spectrum KC-0-542-40
Synonyms (2,6-dimethylphenyl) (2R,3S,4R)-6-(1,3-benzodioxol-5-yl)-3-hydroxy-2,4-dimethyl-4-phenylsulfanyl-hexanoate (2R,3S,4R)-6-(1,3-benzodioxol-5-yl)-3-hydroxy-2,4-dimethyl-4-(phenylthio)hexanoic acid (2,6-dimethylphenyl) ester
Wiley ID 830019