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1-(Acetoxy)-4-oxo-18,19-bis(methylthio)-tricosa-2,5-diene

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1-(Acetoxy)-4-oxo-18,19-bis(methylthio)-tricosa-2,5-diene
SpectraBase Compound ID JtofmFgzpbt
InChI InChI=1S/C27H48O3S2/c1-5-6-21-26(31-3)27(32-4)22-17-15-13-11-9-7-8-10-12-14-16-19-25(29)20-18-23-30-24(2)28/h16,18-20,26-27H,5-15,17,21-23H2,1-4H3/b19-16+,20-18+
InChIKey KWHKZEJMPKMFTQ-LUJNFERBSA-N
Mol Weight 484.8 g/mol
Molecular Formula C27H48O3S2
Exact Mass 484.304488 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 42FRhcRCoPr
Name 1-(Acetoxy)-4-oxo-18,19-bis(methylthio)-tricosa-2,5-diene
Comments Computed using HOSE algorithm
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Exact Mass 484.304487751 u
Formula C27H48O3S2
InChI InChI=1S/C27H48O3S2/c1-5-6-21-26(31-3)27(32-4)22-17-15-13-11-9-7-8-10-12-14-16-19-25(29)20-18-23-30-24(2)28/h16,18-20,26-27H,5-15,17,21-23H2,1-4H3/b19-16+,20-18+
InChIKey KWHKZEJMPKMFTQ-LUJNFERBSA-N
Molecular Weight 484.798 g/mol
SMILES C(\C=C\C(\C=C\CCCCCCCCCCCC(C(CCCC)SC)SC)=O)OC(=O)C