Dataset

Speciophylline

This MassBank record with Accession MSBNK-RIKEN-PR300419 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

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300419
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:44:16.278294
MetadataModified 2024-01-11T20:44:16.436915
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
81204 ChEBI
J17.859D Nikkaji
MUTZAC CCDC
ET6RF2PE1P FDA SRS
C17596 KEGG Ligand
60070959 NMRShiftDB
CHEMBL5177876 ChEMBL
15251586 PubChem: Thomson Pharma
168985 PubChem
30513083 eMolecules
ZINC000006066951 ZINC
The data in this table is sourced from UniChem at EBI.