| SpectraBase Compound ID | FP4guNbfNTa |
|---|---|
| InChI | InChI=1S/C23H26O9/c1-9-17(26)10(2)21-16-14(7-13(29-20(9)16)11-3-5-12(25)6-4-11)30-22-19(28)18(27)15(8-24)31-23(22)32-21/h3-6,13-15,18-19,22-28H,7-8H2,1-2H3/t13-,14+,15+,18+,19-,22+,23-/m0/s1 |
| InChIKey | IAQOOCVBIITHOV-UWKTVYOHSA-N |
| Mol Weight | 446.45 g/mol |
| Molecular Formula | C23H26O9 |
| Exact Mass | 446.157682 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 3qDrkZjEIir |
|---|---|
| Name | Abacopterin F |
| Appearance | White needles |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C23H26O9 |
| InChI | InChI=1S/C23H26O9/c1-9-17(26)10(2)21-16-14(7-13(29-20(9)16)11-3-5-12(25)6-4-11)30-22-19(28)18(27)15(8-24)31-23(22)32-21/h3-6,13-15,18-19,22-28H,7-8H2,1-2H3/t13-,14+,15+,18+,19-,22+,23-/m0/s1 |
| InChIKey | IAQOOCVBIITHOV-UWKTVYOHSA-N |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np0703850 |
| Molecular Weight | 446.452 g/mol |
| Optical Rotation | [a]D20 = +99 (c = 0.18, MeOH) |
| Reported Formula | C23H26O9 |
| SMILES | Oc1ccc([C@]2(Oc3c4c(O[C@@]5(O[C@](CO)([C@]([C@@]([C@]5(O[C@@]4(C2)[H])[H])(O)[H])(O)[H])[H])[H])c(c(c3C)O)C)[H])cc1 |
| SPLASH | splash10-000i-0490000000-9518abaec23256607909 |
| Source of Spectrum | G4-70-1685-6 |
| Wiley ID | 1874341 |