| SpectraBase Compound ID | 2chaSH2L4et |
|---|---|
| InChI | InChI=1S/C22H30O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h5,9,12-13,15,19H,4,6-8,10-11,14H2,1-3H3,(H,24,25)/t15-,19-,21+,22-/m1/s1 |
| InChIKey | AIXFHEQYDFHUMC-SPPOGVHBSA-N |
| Mol Weight | 374.48 g/mol |
| Molecular Formula | C22H30O5 |
| Exact Mass | 374.209324 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Bxn433S5dH5 |
|---|---|
| Name | Hautriwaic acid, acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 374.209324061 u |
| Formula | C22H30O5 |
| InChI | InChI=1S/C22H30O5/c1-15-7-11-22(14-27-16(2)23)18(20(24)25)5-4-6-19(22)21(15,3)10-8-17-9-12-26-13-17/h5,9,12-13,15,19H,4,6-8,10-11,14H2,1-3H3,(H,24,25)/t15-,19-,21+,22-/m1/s1 |
| InChIKey | AIXFHEQYDFHUMC-SPPOGVHBSA-N |
| Molecular Weight | 374.477 g/mol |
| SMILES | [C@]12(C(C(=O)O)=CCC[C@@]2([C@@](CCC2=COC=C2)([C@](C)(CC1)[H])C)[H])COC(=O)C |