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(E)-3,5-DIMETHOXY-4-(S-2-METHYLBUTYRYLOXY)-PHENYLPROPENYL_ANGELATE
SpectraBase Compound ID EroA2hVPqAL
InChI InChI=1S/C21H28O6/c1-7-14(3)20(22)26-11-9-10-16-12-17(24-5)19(18(13-16)25-6)27-21(23)15(4)8-2/h7,9-10,12-13,15H,8,11H2,1-6H3/b10-9+,14-7-/t15-/m0/s1
InChIKey FJDBHVFCXZTAMA-JJUGWMIKSA-N
Mol Weight 376.45 g/mol
Molecular Formula C21H28O6
Exact Mass 376.188589 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GleZUoGneb1
Name (E)-3-(3,5-Dimethoxy-4-(S-2-methylbutyryloxy)phenyl)propenyl angelate
Appearance Yellowish gum
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Formula C21H28O6
InChI InChI=1S/C21H28O6/c1-7-14(3)20(22)26-11-9-10-16-12-17(24-5)19(18(13-16)25-6)27-21(23)15(4)8-2/h7,9-10,12-13,15H,8,11H2,1-6H3/b10-9+,14-7-/t15-/m0/s1
InChIKey FJDBHVFCXZTAMA-JJUGWMIKSA-N
Instrument Name Micromass Autospec Ultima ETOF
Ionization Type EI Positive ion
Literature Reference DOI 10.1021/np900213w
Molecular Weight 376.449 g/mol
Optical Rotation [a]D20 = +6.5 (c = 0.63, MeOH)
Reported Formula C21H28O6
SMILES c1(cc(cc(c1OC([C@](CC)(C)[H])=O)OC)\C=C\COC(\C(=C/C)C)=O)OC
SPLASH splash10-0536-9440000000-5114806f948858bc5d26
Source of Spectrum G4-72-SM59-11
Wiley ID 1872230