| SpectraBase Compound ID | 83w2xNrCNd5 |
|---|---|
| InChI | InChI=1S/C22H34O4/c1-13(23)25-11-14-10-18-21(2,3)8-5-9-22(18,4)17-7-6-15-16(19(14)17)12-26-20(15)24/h14-19H,5-12H2,1-4H3/t14-,15+,16+,17?,18?,19-,22+/m0/s1 |
| InChIKey | VZBPCACFUSYFQW-LBJRZCQSSA-N |
| Mol Weight | 362.5 g/mol |
| Molecular Formula | C22H34O4 |
| Exact Mass | 362.24571 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | p8mjPkEnlC |
|---|---|
| Name | (-)-17-acetoxyspongia-16-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 362.245709571 u |
| Formula | C22H34O4 |
| InChI | InChI=1S/C22H34O4/c1-13(23)25-11-14-10-18-21(2,3)8-5-9-22(18,4)17-7-6-15-16(19(14)17)12-26-20(15)24/h14-19H,5-12H2,1-4H3/t14-,15+,16+,17?,18?,19-,22+/m0/s1 |
| InChIKey | VZBPCACFUSYFQW-LBJRZCQSSA-N |
| Molecular Weight | 362.510 g/mol |
| Nominal Mass | 362 u |
| SMILES | [C@@]12(C3[C@@]([C@@]4(COC([C@@]4(CC3)[H])=O)[H])([H])[C@@](CC2C(C)(C)CCC1)(COC(=O)C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.846114 |