| SpectraBase Compound ID | AlCMp9xZHOG |
|---|---|
| InChI | InChI=1S/C23H46O2S2/c1-5-6-7-8-12-15-18-21(26-3)22(27-4)19-16-13-10-9-11-14-17-20-23(24)25-2/h21-22H,5-20H2,1-4H3 |
| InChIKey | AMYUUAUMYVWBFA-UHFFFAOYSA-N |
| Mol Weight | 418.7 g/mol |
| Molecular Formula | C23H46O2S2 |
| Exact Mass | 418.293923 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9MVvmhx2d3M |
|---|---|
| Name | 11,12-bis(Methylthio)eicosanoic acid, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 418.293923067 u |
| Formula | C23H46O2S2 |
| InChI | InChI=1S/C23H46O2S2/c1-5-6-7-8-12-15-18-21(26-3)22(27-4)19-16-13-10-9-11-14-17-20-23(24)25-2/h21-22H,5-20H2,1-4H3 |
| InChIKey | AMYUUAUMYVWBFA-UHFFFAOYSA-N |
| Molecular Weight | 418.739 g/mol |
| SMILES | COC(=O)CCCCCCCCCC(SC)C(SC)CCCCCCCC |