| SpectraBase Compound ID | LrQjd5KfeTF |
|---|---|
| InChI | InChI=1S/C20H22O5/c1-11-8-15-16-19(2)5-3-6-20(16,18(24-15)25-17(19)22)13(11)9-14(21)12-4-7-23-10-12/h4,7-8,10,13,15-16,18H,3,5-6,9H2,1-2H3/t13-,15+,16-,18+,19-,20-/m0/s1 |
| InChIKey | WRANWQZSRYWETI-VLIYOEBASA-N |
| Mol Weight | 342.39 g/mol |
| Molecular Formula | C20H22O5 |
| Exact Mass | 342.146724 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 1ueAV16LwW |
|---|---|
| Name | Hypopurin B |
| Appearance | Colorless powder |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C20H22O5 |
| InChI | InChI=1S/C20H22O5/c1-11-8-15-16-19(2)5-3-6-20(16,18(24-15)25-17(19)22)13(11)9-14(21)12-4-7-23-10-12/h4,7-8,10,13,15-16,18H,3,5-6,9H2,1-2H3/t13-,15+,16-,18+,19-,20-/m0/s1 |
| InChIKey | WRANWQZSRYWETI-VLIYOEBASA-N |
| Instrument Name | Finnigan MAT GCQ/Finnigan MAT 95S |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np0497402 |
| Molecular Weight | 342.391 g/mol |
| Optical Rotation | [a]25D = +30.3 (c = 0.3, CHCl3) |
| Reported Formula | C20H22O5 |
| SMILES | C1C[C@@]23[C@@]4([C@](C1)(C(O[C@]3(O[C@@]4(C=C([C@@]2(CC(c1ccoc1)=O)[H])C)[H])[H])=O)C)[H] |
| SPLASH | splash10-0ktf-0798000000-9b159e8bb49dd27be17e |
| Source of Spectrum | G4-67-1948-2 |
| Wiley ID | 1881580 |