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5-Oxo-isocystofuranoquinone
SpectraBase Compound ID 8tKbhxtUr1B
InChI InChI=1S/C27H32O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3/b18-11-,19-8+,20-9+
InChIKey GWMQARFDFFCDBM-RMYBHBTPSA-N
Mol Weight 420.5 g/mol
Molecular Formula C27H32O4
Exact Mass 420.23006 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DZhBNeqd4ci
Name 5-Oxo-isocystofuranoquinone
Appearance Brown oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H32O4
InChI InChI=1S/C27H32O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17H,6-7,10,12-13H2,1-5H3/b18-11-,19-8+,20-9+
InChIKey GWMQARFDFFCDBM-RMYBHBTPSA-N
Ionization Type EI
Literature Reference DOI 10.1021/np030082f
Molecular Weight 420.549 g/mol
Reported Formula C27H32O4
SMILES C=1(C(C(=CC(C1)=O)C\C=C/(C)CC(=O)\C=C\(C)CC\C=C\(Cc1cc(co1)C)C)=O)C
SPLASH splash10-004j-0910000000-5084ef6c19ded50fb157
Source of Spectrum G4-66-974-10
Wiley ID 1881456