Ergovaline
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000331
Dataset description:
This MassBank record with Accession MSBNK-AAFC-AC000331 contains the MS2 mass spectrum of Ergovaline with the InChIkey BGHDUTQZGWOQIA-VQSKNWBGSA-N.
Source: Ergovaline
Chemical Info
| InChI | InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 |
|---|---|
| SMILES | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
| InChI Key | BGHDUTQZGWOQIA-VQSKNWBGSA-N |
| Molecular Formula | C29H35N5O5 |
| Exact Mass | 533.264 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-ShareAlike 4.0 International (CC BY-SA 4.0) |
| Id | ce5f9237-0efd-428f-811b-0be0c32a4db0 |
| Package id | msbnk-aafc-ac000331 |
| Resource type | HTML |
| State | active |