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CHABROLOBENZOQUINONE_H
SpectraBase Compound ID LDeGf3MgNMe
InChI InChI=1S/C29H42O5/c1-20(2)10-9-17-29(7,33)28(34-24(6)30)16-14-22(4)12-8-11-21(3)13-15-25-19-26(31)23(5)18-27(25)32/h10,12-13,18-19,28,33H,8-9,11,14-17H2,1-7H3/b21-13+,22-12+/t28-,29+/m1/s1
InChIKey RYFPLEWULNMWTG-NOCFZQFRSA-N
Mol Weight 470.7 g/mol
Molecular Formula C29H42O5
Exact Mass 470.303224 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2hcDgHs8UZd
Name Chabrolobenzoquinone H
Appearance Pale yellow oil
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Formula C29H42O5
InChI InChI=1S/C29H42O5/c1-20(2)10-9-17-29(7,33)28(34-24(6)30)16-14-22(4)12-8-11-21(3)13-15-25-19-26(31)23(5)18-27(25)32/h10,12-13,18-19,28,33H,8-9,11,14-17H2,1-7H3/b21-13+,22-12+/t28-,29+/m1/s1
InChIKey RYFPLEWULNMWTG-NOCFZQFRSA-N
Instrument Name VG QUATTRO
Ionization Type EI
Literature Reference DOI 10.1021/np050278a
Molecular Weight 470.650 g/mol
Optical Rotation [a]D25 = -20.5 (c = 0.5, CHCl3)
Reported Formula C29H42O5
SMILES O[C@]([C@@](CC\C(=C\CC\C(=C\CC=1C(C=C(C(C1)=O)C)=O)C)C)(OC(C)=O)[H])(CCC=C(C)C)C
SPLASH splash10-016r-9600000000-1c1ec9e908de4ad3655b
Source of Spectrum G4-68-1655-5
Wiley ID 1879488