| SpectraBase Compound ID | BoO53BCGRmQ |
|---|---|
| InChI | InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20?,21?,22?,23-,26-,27+,28+,29-/m0/s1 |
| InChIKey | XWVVPZWKCNXREE-LKUMVNFMSA-N |
| Mol Weight | 440.7 g/mol |
| Molecular Formula | C29H44O3 |
| Exact Mass | 440.329045 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7LNmYQpdOFt |
|---|---|
| Name | Akebonic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.329045274 u |
| Formula | C29H44O3 |
| InChI | InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20?,21?,22?,23-,26-,27+,28+,29-/m0/s1 |
| InChIKey | XWVVPZWKCNXREE-LKUMVNFMSA-N |
| Molecular Weight | 440.668 g/mol |
| SMILES | [C@]12(C(C3CC(=C)CC[C@@]3(CC2)C(=O)O)=CCC2[C@]3(CC[C@@](C(C3CC[C@@]12C)(C)C)(O)[H])C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879809 |