| SpectraBase Compound ID | IqXToPsdjzA |
|---|---|
| InChI | InChI=1S/C28H44O8/c1-17(15-29)22-7-8-23(27(22,4)11-12-34-16-33-6)21-14-25(36-19(3)31)24-13-20(35-18(2)30)9-10-28(24,5)26(21)32/h15,17,20-25H,7-14,16H2,1-6H3/t17-,20+,21+,22-,23+,24-,25+,27-,28+/m1/s1 |
| InChIKey | JTEGCIUCGKWAFI-GZUKEVKZSA-N |
| Mol Weight | 508.7 g/mol |
| Molecular Formula | C28H44O8 |
| Exact Mass | 508.303618 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | AdaFGPyXn5m |
|---|---|
| Name | Secosterol derivative |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 508.303618369 u |
| Formula | C28H44O8 |
| InChI | InChI=1S/C28H44O8/c1-17(15-29)22-7-8-23(27(22,4)11-12-34-16-33-6)21-14-25(36-19(3)31)24-13-20(35-18(2)30)9-10-28(24,5)26(21)32/h15,17,20-25H,7-14,16H2,1-6H3/t17-,20+,21+,22-,23+,24-,25+,27-,28+/m1/s1 |
| InChIKey | JTEGCIUCGKWAFI-GZUKEVKZSA-N |
| Molecular Weight | 508.652 g/mol |
| SMILES | [C@]12(C([C@]([C@]3([C@@]([C@@]([C@@](C=O)(C)[H])(CC3)[H])(CCOCOC)C)[H])(C[C@@]([C@]1(C[C@@](OC(=O)C)(CC2)[H])[H])(OC(=O)C)[H])[H])=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.938096 |