| SpectraBase Compound ID | GJ0xRiVl9jP |
|---|---|
| InChI | InChI=1S/C26H32O5/c1-17(16-27)11-12-20-18(2)15-21(31-23(28)19-9-6-5-7-10-19)22-25(20,3)13-8-14-26(22,4)24(29)30/h5-7,9-10,16,20-22H,1-2,8,11-15H2,3-4H3,(H,29,30)/t20?,21-,22?,25-,26-/m1/s1 |
| InChIKey | NTDJBAOUNYDJKY-CPAAQUMBSA-N |
| Mol Weight | 424.5 g/mol |
| Molecular Formula | C26H32O5 |
| Exact Mass | 424.224974 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | BX8olZqmX3i |
|---|---|
| Name | Scoparic acid C |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H32O5 |
| InChI | InChI=1S/C26H32O5/c1-17(16-27)11-12-20-18(2)15-21(31-23(28)19-9-6-5-7-10-19)22-25(20,3)13-8-14-26(22,4)24(29)30/h5-7,9-10,16,20-22H,1-2,8,11-15H2,3-4H3,(H,29,30)/t20?,21-,22?,25-,26-/m1/s1 |
| InChIKey | NTDJBAOUNYDJKY-CPAAQUMBSA-N |
| Molecular Weight | 424.537 g/mol |
| SMILES | OC([C@]1(C2[C@@](C(C(C[C@]2(OC(=O)c2ccccc2)[H])=C)CCC(=C)C=O)(CCC1)C)C)=O |
| SPLASH | splash10-0ami-4900000000-a49daf358e14eb0222f9 |
| Source of Spectrum | X2-55-1754-3 |
| Wiley ID | 1604662 |