| SpectraBase Compound ID | K3rPdLRHvMT |
|---|---|
| InChI | InChI=1S/C20H30O2/c1-6-14(2)10-12-19(4)15(3)11-13-20(5)16(18(21)22)8-7-9-17(19)20/h6,8,10,15,17H,1,7,9,11-13H2,2-5H3,(H,21,22)/b14-10+/t15-,17-,19+,20-/m1/s1 |
| InChIKey | ODSHNZLPLVELRO-JOOWZKRYSA-N |
| Mol Weight | 302.46 g/mol |
| Molecular Formula | C20H30O2 |
| Exact Mass | 302.22458 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FHqfhBbYhMU |
|---|---|
| Name | (-)-3,12E,14-cis-celerodatrien-18-oic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 302.224580204 u |
| Formula | C20H30O2 |
| InChI | InChI=1S/C20H30O2/c1-6-14(2)10-12-19(4)15(3)11-13-20(5)16(18(21)22)8-7-9-17(19)20/h6,8,10,15,17H,1,7,9,11-13H2,2-5H3,(H,21,22)/b14-10+/t15-,17-,19+,20-/m1/s1 |
| InChIKey | ODSHNZLPLVELRO-JOOWZKRYSA-N |
| SMILES | [C@]12(C(C(=O)O)=CCC[C@@]1([C@](C\C=C\(C=C)C)(C)[C@@](CC2)(C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.896814 |