| SpectraBase Compound ID | EOvv0awtXIu |
|---|---|
| InChI | InChI=1S/C28H38O11/c1-30-15-21-23(33-4)24(34-5)25(35-6)28(38-21)39-27-22-17(13-20(32-3)19(22)11-12-36-27)14-37-26(29)16-7-9-18(31-2)10-8-16/h7-13,19-25,27-28H,14-15H2,1-6H3/t19-,20+,21+,22+,23+,24-,25+,27-,28-/m0/s1 |
| InChIKey | JUDADUXORSXWPZ-HEVKNOPSSA-N |
| Mol Weight | 550.6 g/mol |
| Molecular Formula | C28H38O11 |
| Exact Mass | 550.241412 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7tTtMw33Ra |
|---|---|
| Name | Agnuside, hexamethyl ether |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 550.241412033 u |
| Formula | C28H38O11 |
| InChI | InChI=1S/C28H38O11/c1-30-15-21-23(33-4)24(34-5)25(35-6)28(38-21)39-27-22-17(13-20(32-3)19(22)11-12-36-27)14-37-26(29)16-7-9-18(31-2)10-8-16/h7-13,19-25,27-28H,14-15H2,1-6H3/t19-,20+,21+,22+,23+,24-,25+,27-,28-/m0/s1 |
| InChIKey | JUDADUXORSXWPZ-HEVKNOPSSA-N |
| Molecular Weight | 550.601 g/mol |
| SMILES | [C@@]1(O[C@]2([C@]3([C@@](C=CO2)([C@@](C=C3COC(C2=CC=C(C=C2)OC)=O)(OC)[H])[H])[H])[H])([C@](OC)([C@@](OC)([C@](OC)([C@](O1)(COC)[H])[H])[H])[H])[H] |