| SpectraBase Compound ID | 7yfftoKIWgl |
|---|---|
| InChI | InChI=1S/C28H34O4S/c1-17-8-7-11-24-27(17,3)13-12-18(2)28(24,4)16-19-14-20(29)15-23(25(19)30)33-22-10-6-5-9-21(22)26(31)32/h5-6,8-10,14-15,18,24,29-30H,7,11-13,16H2,1-4H3,(H,31,32)/t18-,24+,27+,28+/m0/s1 |
| InChIKey | PXYOTUPOITWOPU-JWNPUDRZSA-N |
| Mol Weight | 466.6 g/mol |
| Molecular Formula | C28H34O4S |
| Exact Mass | 466.217781 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8j61UDjdQ6q |
|---|---|
| Name | Avarol-3'-thiosalicylate |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H34O4S |
| InChI | InChI=1S/C28H34O4S/c1-17-8-7-11-24-27(17,3)13-12-18(2)28(24,4)16-19-14-20(29)15-23(25(19)30)33-22-10-6-5-9-21(22)26(31)32/h5-6,8-10,14-15,18,24,29-30H,7,11-13,16H2,1-4H3,(H,31,32)/t18-,24+,27+,28+/m0/s1 |
| InChIKey | PXYOTUPOITWOPU-JWNPUDRZSA-N |
| Instrument Name | JEOL JMSD-300 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np049873n |
| Molecular Weight | 466.636 g/mol |
| Optical Rotation | [a]D25 = -0.33 (c = 0.014, CHCl3) |
| Reported Formula | C28H34O4S |
| SMILES | Oc1cc(c(c(Sc2c(C(=O)O)cccc2)c1)O)C[C@]1([C@@]2(CCC=C([C@]2(CC[C@@]1(C)[H])C)C)[H])C |
| SPLASH | splash10-052k-9830000000-78b6447470f5e5b134b4 |
| Source of Spectrum | G4-67-1462-6 |
| Wiley ID | 1884069 |