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Pentacosanoic acid, 17,18-bis(methylthio)-, methyl ester

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Pentacosanoic acid, 17,18-bis(methylthio)-, methyl ester
SpectraBase Compound ID 502JzDrwfxx
InChI InChI=1S/C28H56O2S2/c1-5-6-7-17-20-23-26(31-3)27(32-4)24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-28(29)30-2/h26-27H,5-25H2,1-4H3
InChIKey GKLFNMAVQBTSPE-UHFFFAOYSA-N
Mol Weight 488.9 g/mol
Molecular Formula C28H56O2S2
Exact Mass 488.372173 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6CUiFR2e5Bk
Name Pentacosanoic acid, 17,18-bis(methylthio)-, methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 488.372173389 u
Formula C28H56O2S2
InChI InChI=1S/C28H56O2S2/c1-5-6-7-17-20-23-26(31-3)27(32-4)24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-28(29)30-2/h26-27H,5-25H2,1-4H3
InChIKey GKLFNMAVQBTSPE-UHFFFAOYSA-N
Molecular Weight 488.874 g/mol
SMILES COC(=O)CCCCCCCCCCCCCCCC(C(SC)CCCCCCC)SC