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Methyl 20,21-bis(methylthio)-heptacosanoate

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Methyl 20,21-bis(methylthio)-heptacosanoate
SpectraBase Compound ID DR9H2uKQiFf
InChI InChI=1S/C30H60O2S2/c1-5-6-7-22-25-28(33-3)29(34-4)26-23-20-18-16-14-12-10-8-9-11-13-15-17-19-21-24-27-30(31)32-2/h28-29H,5-27H2,1-4H3
InChIKey ISZHSYSUAQHAFA-UHFFFAOYSA-N
Mol Weight 516.9 g/mol
Molecular Formula C30H60O2S2
Exact Mass 516.403474 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G3kL24RVuvE
Name Methyl 20,21-bis(methylthio)-heptacosanoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 516.403473518 u
Formula C30H60O2S2
InChI InChI=1S/C30H60O2S2/c1-5-6-7-22-25-28(33-3)29(34-4)26-23-20-18-16-14-12-10-8-9-11-13-15-17-19-21-24-27-30(31)32-2/h28-29H,5-27H2,1-4H3
InChIKey ISZHSYSUAQHAFA-UHFFFAOYSA-N
Molecular Weight 516.928 g/mol
SMILES C(CCCCCCCCCCCCCCCCCCC(C(CCCCCC)SC)SC)(=O)OC