Dataset

Speciophylline

This MassBank record with Accession MSBNK-RIKEN-PR300424 contains the MS2 mass spectrum of Speciophylline with the InChIkey JMIAZDVHNCCPDM-ZUNJVLJPSA-N.

Chemical Info

molecular Image
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

Data and Resources

Metadata Information

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License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300424
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MetadataCreated 2024-01-11T19:35:12.078637
MetadataModified 2025-02-09T18:33:33.659441
MetadataPublished 2019-03-28
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