Ergocristine
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000353
Dataset description:
This MassBank record with Accession MSBNK-AAFC-AC000353 contains the MS2 mass spectrum of Ergocristine with the InChIkey HEFIYUQVAZFDEE-MKTPKCENSA-N.
Source: Ergocristine
Chemical Info
| InChI | InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 |
|---|---|
| SMILES | CC(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 | HEFIYUQVAZFDEE-MKTPKCENSA-N |
| Molecular Formula | C35H39N5O5 |
| Exact Mass | 609.295 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 | 7b6bc80d-081a-44e4-85c9-8ae2d1073c7d |
| Package id | msbnk-aafc-ac000353 |
| Resource type | HTML |
| State | active |