| SpectraBase Compound ID | J97P1EbIVtU |
|---|---|
| InChI | InChI=1S/C27H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22-26(30-23(2)28)27(25)31-24(3)29/h19,21-22H,4-18,20H2,1-3H3 |
| InChIKey | RBGMRYIQUCJPOW-UHFFFAOYSA-N |
| Mol Weight | 432.6 g/mol |
| Molecular Formula | C27H44O4 |
| Exact Mass | 432.32396 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LS8dLgI0evy |
|---|---|
| Name | Urushiol ii, diacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 432.323959893 u |
| Formula | C27H44O4 |
| InChI | InChI=1S/C27H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-21-19-22-26(30-23(2)28)27(25)31-24(3)29/h19,21-22H,4-18,20H2,1-3H3 |
| InChIKey | RBGMRYIQUCJPOW-UHFFFAOYSA-N |
| Molecular Weight | 432.645 g/mol |
| SMILES | CC(=O)OC=1C(=CC=CC1CCCCCCCCCCCCCCCCC)OC(C)=O |