Ergotamine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001647
Dataset description:
This MassBank record with Accession MSBNK-Waters-WA001647 contains the MS mass spectrum of Ergotamine with the InChIkey XCGSFFUVFURLIX-VFGNJEKYSA-N.
Source: Ergotamine
Chemical Info
| 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 |
|---|---|
| SMILES | C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C |
| InChI Key | XCGSFFUVFURLIX-VFGNJEKYSA-N |
| Molecular Formula | C33H35N5O5 |
| Exact Mass | 581.264 g/mol |
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Additional Information
| Field | Value |
|---|---|
| Data last updated | January 11, 2024 |
| Metadata last updated | January 11, 2024 |
| Created | January 11, 2024 |
| Format | HTML |
| License | Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) |
| Id | c7d56547-9567-4945-989b-8d48fc59a22a |
| Package id | msbnk-waters-wa001647 |
| Resource type | HTML |
| State | active |