| SpectraBase Compound ID | JuFDPnwbdnV |
|---|---|
| InChI | InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 |
| InChIKey | DIPPFEXMRDPFBK-JPWDPSJFSA-N |
| Mol Weight | 398.7 g/mol |
| Molecular Formula | C28H46O |
| Exact Mass | 398.354866 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 2oGhF789ta1 |
|---|---|
| Name | Vitamin D4 |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.354866100 u |
| Formula | C28H46O |
| InChI | InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 |
| InChIKey | DIPPFEXMRDPFBK-JPWDPSJFSA-N |
| Molecular Weight | 398.675 g/mol |
| SMILES | [C@]12([C@](\C(=C\C=C/3C(CC[C@@](C3)(O)[H])=C)CCC1)(CC[C@@]2([C@@](CC[C@@](C(C)C)(C)[H])(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.899471 |