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Garcinoic acid, o,o'-bis-methyl

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Garcinoic acid, o,o'-bis-methyl
SpectraBase Compound ID Eb9dijekP79
InChI InChI=1S/C29H42O4/c1-21(13-9-15-23(3)28(30)32-7)11-8-12-22(2)14-10-17-29(5)18-16-25-20-26(31-6)19-24(4)27(25)33-29/h11,14-15,19-20H,8-10,12-13,16-18H2,1-7H3/b21-11+,22-14+,23-15+/t29-/m1/s1
InChIKey PTIYFQBRHKPCEI-KXJQBYHUSA-N
Mol Weight 454.7 g/mol
Molecular Formula C29H42O4
Exact Mass 454.30831 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 10KEs1smZNA
Name Garcinoic acid, o,o'-bis-methyl
Comments Computed using HOSE algorithm
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Exact Mass 454.308309828 u
Formula C29H42O4
InChI InChI=1S/C29H42O4/c1-21(13-9-15-23(3)28(30)32-7)11-8-12-22(2)14-10-17-29(5)18-16-25-20-26(31-6)19-24(4)27(25)33-29/h11,14-15,19-20H,8-10,12-13,16-18H2,1-7H3/b21-11+,22-14+,23-15+/t29-/m1/s1
InChIKey PTIYFQBRHKPCEI-KXJQBYHUSA-N
Molecular Weight 454.651 g/mol
SMILES COC(\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@@]1(C)OC2=C(C)C=C(OC)C=C2CC1)=O