| SpectraBase Compound ID | 8m2FtzV3Bcq |
|---|---|
| InChI | InChI=1S/C21H34O6/c1-8-19(4)11-13(22)16-20(5,12-15(23)24)14(9-10-21(16,6)27-19)18(2,3)17(25)26-7/h8,13-14,16,22H,1,9-12H2,2-7H3,(H,23,24)/t13-,14?,16?,19-,20+,21-/m0/s1 |
| InChIKey | VEKAGTMMLFMMHC-OMIVQYPGSA-N |
| Mol Weight | 382.5 g/mol |
| Molecular Formula | C21H34O6 |
| Exact Mass | 382.235539 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | A5iwGvWnBat |
|---|---|
| Name | ent-11.alpha..-Hydroxy-2,3-seco-13-epi-manoyl oxide-2,3-dioic acid 2-methyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 382.235538809 u |
| Formula | C21H34O6 |
| InChI | InChI=1S/C21H34O6/c1-8-19(4)11-13(22)16-20(5,12-15(23)24)14(9-10-21(16,6)27-19)18(2,3)17(25)26-7/h8,13-14,16,22H,1,9-12H2,2-7H3,(H,23,24)/t13-,14?,16?,19-,20+,21-/m0/s1 |
| InChIKey | VEKAGTMMLFMMHC-OMIVQYPGSA-N |
| Molecular Weight | 382.497 g/mol |
| SMILES | [C@]1(C2[C@](O[C@](C[C@@]2(O)[H])(C=C)C)(C)CCC1C(C(=O)OC)(C)C)(CC(=O)O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976068 |