| SpectraBase Compound ID | JSWWPBCeFud |
|---|---|
| InChI | InChI=1S/C29H50O4/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32)/t26-,27-,28-/m0/s1 |
| InChIKey | NYMBAVXCWMVOCP-KCHLEUMXSA-N |
| Mol Weight | 462.7 g/mol |
| Molecular Formula | C29H50O4 |
| Exact Mass | 462.37091 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Jam6dL2inhd |
|---|---|
| Name | (2S,3S,5S)-2-Hexyl-3-hydroxy-5-phenylmethoxyhexadecanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 462.370910086 u |
| Formula | C29H50O4 |
| InChI | InChI=1S/C29H50O4/c1-3-5-7-9-10-11-12-13-17-21-26(33-24-25-19-15-14-16-20-25)23-28(30)27(29(31)32)22-18-8-6-4-2/h14-16,19-20,26-28,30H,3-13,17-18,21-24H2,1-2H3,(H,31,32)/t26-,27-,28-/m0/s1 |
| InChIKey | NYMBAVXCWMVOCP-KCHLEUMXSA-N |
| Molecular Weight | 462.715 g/mol |
| SMILES | [C@](C(=O)O)([C@](C[C@@](OCC=1C=CC=CC1)(CCCCCCCCCCC)[H])(O)[H])(CCCCCC)[H] |