| SpectraBase Compound ID | EwZMl5SkNb9 |
|---|---|
| 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)/t21-,25-,26+,27+,32-,33+/m1/s1 |
| InChIKey | XCGSFFUVFURLIX-VFGNJEKYSA-N |
| Mol Weight | 581.7 g/mol |
| Molecular Formula | C33H35N5O5 |
| Exact Mass | 581.263819 g/mol |
Transmission Infrared (IR) Spectrum
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| SpectraBase Spectrum ID | 1ZcbwZwwQ7K |
|---|---|
| Name | Ergotamine |
| Source of Sample | Fluka Chemie AG, Buchs, Switzerland |
| CAS Registry Number | 379-79-3 |
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. 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)/t21-,25-,26+,27+,32-,33+/m1/s1 |
| InChIKey | XCGSFFUVFURLIX-VFGNJEKYSA-N |
| Melting Point | 241-243C |
| Optical Properties | Optical Rotation= D (20C) +369 DEG |
| Technique | KBr WAFER |