| SpectraBase Compound ID | 8Pg2VJWJbGG |
|---|---|
| InChI | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39) |
| InChIKey | XCGSFFUVFURLIX-UHFFFAOYSA-N |
| Mol Weight | 581.7 g/mol |
| Molecular Formula | C33H35N5O5 |
| Exact Mass | 581.263819 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | H3j3U2eIvVx |
|---|---|
| Name | ERGOTAMININE |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
| Formula | C33H35N5O5 |
| InChI | InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39) |
| InChIKey | XCGSFFUVFURLIX-UHFFFAOYSA-N |
| Instrument Name | DI |
| Molecular Weight | 581.673 g/mol |
| SMILES | OC12N(C(C(C)(NC(C3CN(C4Cc5c6c(cccc6C4=C3)[nH]c5)C)=O)O1)=O)C(C(N1CCCC21)=O)Cc1ccccc1 |
| SPLASH | splash10-006x-7950000000-e67b419dc4076ae125c2 |
| Source of Spectrum | Chemical Concepts, A Wiley Division, Weinheim, Germany |