| SpectraBase Compound ID | EBWiV8eTR2A |
|---|---|
| InChI | InChI=1S/C21H25F3O7/c1-12-16(9-14(18(26)29-3)10-17(12)31-13(2)25)30-11-20(19(27)28,21(22,23)24)15-7-5-4-6-8-15/h4-8,12,14,16-17H,9-11H2,1-3H3,(H,27,28)/t12-,14+,16-,17+,20-/m0/s1 |
| InChIKey | UFSPDYLZXXJKFY-JEPSCZQNSA-N |
| Mol Weight | 446.42 g/mol |
| Molecular Formula | C21H25F3O7 |
| Exact Mass | 446.155238 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3CuWL1XYqKZ |
|---|---|
| Name | (-)-(1R,3S,4S,5R)-3-Acetoxy-5-hydroxy-4-methyl-1-(methoxycarbonyl)cyclohexane (S)-MTPA ester |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C21H25F3O7 |
| InChI | InChI=1S/C21H25F3O7/c1-12-16(9-14(18(26)29-3)10-17(12)31-13(2)25)30-11-20(19(27)28,21(22,23)24)15-7-5-4-6-8-15/h4-8,12,14,16-17H,9-11H2,1-3H3,(H,27,28)/t12-,14+,16-,17+,20-/m0/s1 |
| InChIKey | UFSPDYLZXXJKFY-JEPSCZQNSA-N |
| Molecular Weight | 446.419 g/mol |
| SMILES | OC([C@](C(F)(F)F)(CO[C@@]1([C@@]([C@](OC(=O)C)(C[C@@](C1)(C(=O)OC)[H])[H])(C)[H])[H])c1ccccc1)=O |
| SPLASH | splash10-0006-9500000000-a780bd19f31d70821034 |
| Source of Spectrum | QC-11-3899-14 |
| Wiley ID | 860127 |