| SpectraBase Compound ID | IFa5FcJiP67 |
|---|---|
| InChI | InChI=1S/C21H30O4/c1-19(2,25-5)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)24/h7-8,11,16-17,22H,6,9-10,12H2,1-5H3,(H,23,24)/t16-,17-,20-,21-/m1/s1 |
| InChIKey | YEXGDORSPJNFAG-DEPWHIHDSA-N |
| Mol Weight | 346.47 g/mol |
| Molecular Formula | C21H30O4 |
| Exact Mass | 346.214409 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | CAd9WQgtsLF |
|---|---|
| Name | Aquilarabietic acid I |
| Appearance | White, amorphous solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H30O4 |
| InChI | InChI=1S/C21H30O4/c1-19(2,25-5)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)24/h7-8,11,16-17,22H,6,9-10,12H2,1-5H3,(H,23,24)/t16-,17-,20-,21-/m1/s1 |
| InChIKey | YEXGDORSPJNFAG-DEPWHIHDSA-N |
| Instrument Name | AutoSpec Ultima-TOF |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np3006925 |
| Molecular Weight | 346.467 g/mol |
| Optical Rotation | [a]D20 =+5.9 (c = 0.4, MeOH) |
| Reported Formula | C21H30O4 |
| SMILES | OC([C@]1([C@@]2(C[C@](c3cc(ccc3[C@]2(CCC1)C)C(C)(C)OC)(O)[H])[H])C)=O |
| SPLASH | splash10-001j-4944000000-31cfd1b76eeafbdd1e06 |
| Source of Spectrum | G4-76-SM42-9 |
| Wiley ID | 1854867 |