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Pestalotether A

View entire compound with spectra: 1 MS (GC)

Pestalotether A
SpectraBase Compound ID KDxOGg8I616
InChI InChI=1S/C18H17ClO8/c1-8-5-10(20)13(18(23)26-4)11(6-8)27-16-9(17(22)25-3)7-12(24-2)14(19)15(16)21/h5-7,20-21H,1-4H3
InChIKey UNYKCSQBZSEKRS-UHFFFAOYSA-N
Mol Weight 396.78 g/mol
Molecular Formula C18H17ClO8
Exact Mass 396.061195 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID R5ZJ3wpYiI
Name Pestalotether A
Alternate Name(s) 4-Chloro-3-hydroxy-2-(3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)-5-methoxybenzoic acid methyl ester Methyl 4-chloro-3-hydroxy-2-(3-hydroxy-2-methoxycarbonyl-5-methylphenoxy)-5-methoxybenzoate Methyl 4-chloro-3-hydroxy-2-(3-hydroxy-2-methoxycarbonyl-5-methyl-phenoxy)-5-methoxy-benzoate Methyl 4-chloranyl-5-methoxy-2-(2-methoxycarbonyl-5-methyl-3-oxidanyl-phenoxy)-3-oxidanyl-benzoate
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Formula C18H17ClO8
InChI InChI=1S/C18H17ClO8/c1-8-5-10(20)13(18(23)26-4)11(6-8)27-16-9(17(22)25-3)7-12(24-2)14(19)15(16)21/h5-7,20-21H,1-4H3
InChIKey UNYKCSQBZSEKRS-UHFFFAOYSA-N
Molecular Weight 396.779 g/mol
SMILES Oc1c(c(cc(c1Oc1c(c(cc(c1)C)O)C(=O)OC)C(=O)OC)OC)Cl
SPLASH splash10-0hi2-0009000000-023f2adbb01b8462ea8a
Source of Spectrum F-68-2305-1
Wiley ID 1708005