| SpectraBase Compound ID | 6dKm8TVeeRd |
|---|---|
| InChI | InChI=1S/C28H50O/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(29)20(4)17-28(21,6)25(22)14-15-27(23,24)5/h18-26,29H,7-17H2,1-6H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1 |
| InChIKey | WFCYDGBNGILKDE-ZCYQHLMISA-N |
| Mol Weight | 402.7 g/mol |
| Molecular Formula | C28H50O |
| Exact Mass | 402.386166 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | D47sfGDOhst |
|---|---|
| Name | (2S,3S)-Isomer |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 402.386166229 u |
| Formula | C28H50O |
| InChI | InChI=1S/C28H50O/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(29)20(4)17-28(21,6)25(22)14-15-27(23,24)5/h18-26,29H,7-17H2,1-6H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1 |
| InChIKey | WFCYDGBNGILKDE-ZCYQHLMISA-N |
| Molecular Weight | 402.707 g/mol |
| SMILES | [C@]1(O)([C@@](C)(C[C@]2(C)[C@]3(CC[C@]4(C)[C@@]([C@](C)(CCCC(C)C)[H])(CC[C@]4([C@@]3(CC[C@]2(C1)[H])[H])[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.864171 |