Ergocryptine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000337
Dataset description:
This MassBank record with Accession MSBNK-AAFC-AC000337 contains the MS2 mass spectrum of Ergocryptine with the InChIkey YDOTUXAWKBPQJW-NSLWYYNWSA-N.
Source: Ergocryptine
Chemical Info
| InChI | InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1 |
|---|---|
| SMILES | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
| InChI Key | YDOTUXAWKBPQJW-NSLWYYNWSA-N |
| Molecular Formula | C32H41N5O5 |
| Exact Mass | 575.311 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-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | 5b6390de-a119-4edf-bb83-af8d11a1d8cf |
| Package id | msbnk-aafc-ac000337 |
| Resource type | HTML |
| State | active |