| SpectraBase Compound ID | Eifb1O2wG3T |
|---|---|
| InChI | InChI=1S/C30H43NO7S/c1-6-18(2)12-19(3)13-20(4)27(35)28(36)26-11-9-7-8-10-23(33)15-25(34)24(16-32)29-31-22(17-39-29)14-21(5)30(37)38-26/h6-10,12,14,17,20,23-28,32-36H,11,13,15-16H2,1-5H3/b9-7-,10-8+,18-6+,19-12+,21-14+ |
| InChIKey | GBRJANIUYQBMHM-IVQJDYIOSA-N |
| Mol Weight | 561.7 g/mol |
| Molecular Formula | C30H43NO7S |
| Exact Mass | 561.276024 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Ifm6gM7Yp97 |
|---|---|
| Name | Thuggacin cmc-A |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H43NO7S |
| InChI | InChI=1S/C30H43NO7S/c1-6-18(2)12-19(3)13-20(4)27(35)28(36)26-11-9-7-8-10-23(33)15-25(34)24(16-32)29-31-22(17-39-29)14-21(5)30(37)38-26/h6-10,12,14,17,20,23-28,32-36H,11,13,15-16H2,1-5H3/b9-7-,10-8+,18-6+,19-12+,21-14+ |
| InChIKey | GBRJANIUYQBMHM-IVQJDYIOSA-N |
| Ionization Type | EI |
| Molecular Weight | 561.734 g/mol |
| Optical Rotation | [a]D22 = -160.6 (c = 1.24, methanol) |
| Reported Formula | C30H43NSO7 |
| SMILES | OC(C1C\C=C/C=C/C(CC(C(c2nc(\C=C\(C(O1)=O)C)cs2)CO)O)O)C(C(C)C\C(C)=C\C(=C\C)C)O |
| SPLASH | splash10-004m-0911160000-2bfa4ca76b8af1cb491f |
| Source of Spectrum | US20100113757A1 |
| Wiley ID | 1842270 |