| SpectraBase Compound ID | JOWRhFUJ5Vf |
|---|---|
| InChI | InChI=1S/C26H32ClN3O2S/c1-18(2)23(26(32)30-14-7-10-22(30)25-28-13-15-33-25)29-24(31)19(3)11-12-21(17-27)16-20-8-5-4-6-9-20/h4-6,8-9,11,13,15,17-18,22-23H,7,10,12,14,16H2,1-3H3,(H,29,31)/b19-11+,21-17+/t22-,23-/m0/s1 |
| InChIKey | ISCCMPZDUXGWLH-CLHNFWJESA-N |
| Mol Weight | 486.1 g/mol |
| Molecular Formula | C26H32ClN3O2S |
| Exact Mass | 485.190376 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Bch29YvJwpY |
|---|---|
| Name | Smenothiazole A |
| Appearance | Colorless oil |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C26H32ClN3O2S |
| InChI | InChI=1S/C26H32ClN3O2S/c1-18(2)23(26(32)30-14-7-10-22(30)25-28-13-15-33-25)29-24(31)19(3)11-12-21(17-27)16-20-8-5-4-6-9-20/h4-6,8-9,11,13,15,17-18,22-23H,7,10,12,14,16H2,1-3H3,(H,29,31)/b19-11+,21-17+/t22-,23-/m0/s1 |
| InChIKey | ISCCMPZDUXGWLH-CLHNFWJESA-N |
| Instrument Name | LRMS |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/acs.jnatprod.7b00300 |
| Molecular Weight | 486.074 g/mol |
| Optical Rotation | [a]D20 = -45 (c = 0.8, CHCl3) |
| Reported Formula | C26H32ClN3O2S |
| SMILES | N([C@@](C(C)C)(C(N1CCC[C@]1(c1sccn1)[H])=O)[H])C(\C(=C\C\C(=C/Cl)Cc1ccccc1)C)=O |
| SPLASH | splash10-0f8c-9653200000-dd24da2693335fa48113 |
| Source of Spectrum | G4-80-2300-5 |
| Wiley ID | 1867627 |