| 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 | 8IB1SIKHjM0 |
|---|---|
| Name | Ergotamine |
| CAS Registry Number | 113-15-5 |
| Classification | Pharmaceutical drug, vasoconstrictor |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
| Exact Mass | 581.263819242 u |
| 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 |
| Ionization Type | Electron Ionization (EI) |
| Molecular Weight | 581.673 g/mol |
| Nominal Mass | 581 u |
| Quality | 987 |
| Retention Index | 4797 |
| SMILES | OC12N(C(C(O2)(NC(C2C=C3C=4C=5C(CC3N(C2)C)=CNC5C=CC4)=O)C)=O)C(C(N2C1CCC2)=O)CC1=CC=CC=C1 |
| SPLASH | splash10-0006-9620000000-5b92a9ef9ef34bc2fc69 |
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Synonyms | Bellergal Cafergot Cafertine Ergodryl Migergot (5'-alpha)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione |
| Technique | GC/MS |
| Wiley ID | DD2024_014206 |