Ergocristam
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000349
Dataset description:
This MassBank record with Accession MSBNK-AAFC-AC000349 contains the MS2 mass spectrum of Ergocristam with the InChIkey KMDKLWZQLMBIBS-HVWSGMRBSA-N.
Source: Ergocristam
Chemical Info
| InChI | InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1 |
|---|---|
| SMILES | CC(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCC[C@@H]2C1=O)CC3=CC=CC=C3)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C |
| InChI Key | KMDKLWZQLMBIBS-HVWSGMRBSA-N |
| Molecular Formula | C35H39N5O4 |
| Exact Mass | 593.300 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 | 5094f603-8e29-4cc9-88cd-f3c2cc758ed9 |
| Package id | msbnk-aafc-ac000349 |
| Resource type | HTML |
| State | active |