| SpectraBase Compound ID | Fbklt4NoWuq |
|---|---|
| InChI | InChI=1S/C27H44O3/c1-15(2)6-9-22-16(3)25-23(30-22)14-21-19-8-7-17-12-18(28)13-24(29)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-29H,6,8-14H2,1-5H3/t16-,18?,19?,20?,21?,22?,23?,24?,25?,26+,27+/m1/s1 |
| InChIKey | YHRVCEOENVRMCE-MZWKXUJISA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C27H44O3 |
| Exact Mass | 416.329045 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3Ewd1NZx5LU |
|---|---|
| Name | Dehydro-allisterol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.329045274 u |
| Formula | C27H44O3 |
| InChI | InChI=1S/C27H44O3/c1-15(2)6-9-22-16(3)25-23(30-22)14-21-19-8-7-17-12-18(28)13-24(29)27(17,5)20(19)10-11-26(21,25)4/h7,15-16,18-25,28-29H,6,8-14H2,1-5H3/t16-,18?,19?,20?,21?,22?,23?,24?,25?,26+,27+/m1/s1 |
| InChIKey | YHRVCEOENVRMCE-MZWKXUJISA-N |
| Molecular Weight | 416.646 g/mol |
| SMILES | [C@@]12(C(C3CC=C4[C@@](C3CC2)(C(CC(O)C4)O)C)CC2C1[C@@](C(CCC(C)C)O2)(C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.962321 |