Speciophylline
URL: https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300429
Dataset description:
This MassBank record with Accession MSBNK-RIKEN-PR300429 contains the MS2 mass spectrum of Speciophylline with the InChIkey JMIAZDVHNCCPDM-ZUNJVLJPSA-N.
Source: Speciophylline
Chemical Info
| InChI | InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21-/m0/s1 |
|---|---|
| SMILES | COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4([C@H]3C[C@H]12)C(O)=NC1=CC=CC=C41 |
| InChI Key | JMIAZDVHNCCPDM-ZUNJVLJPSA-N |
| Molecular Formula | C21H24N2O4 |
| Exact Mass | 368.433 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-ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
| Id | 82d9a298-f568-4432-acde-adb8513d8acf |
| Package id | msbnk-riken-pr300429 |
| Resource type | HTML |
| State | active |