Dataset

Isorhynchophylline

This MassBank record with Accession MSBNK-RIKEN-PR300287 contains the MS2 mass spectrum of Isorhynchophylline with the InChIkey DAXYUDFNWXHGBE-VKCGGMIFSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
SMILES CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C(O)=NC1=CC=CC=C31
InChI Key DAXYUDFNWXHGBE-VKCGGMIFSA-N
Molecular Formula C22H28N2O4
Exact Mass 384.476 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-PR300287
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:38:57.762283
MetadataModified 2025-02-09T18:26:13.224386
MetadataPublished 2019-03-28
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
70071 ChEBI
HY-N0766 MedChemExpress
SCHEMBL23259272 SureChEMBL
50531282 BindingDB
C16980 KEGG Ligand
CHEMBL480521 ChEMBL
7F4P99KHLJ FDA SRS
MTBLC70071 Metabolights
ZINC000012412601 ZINC
3037048 PubChem
60064115 NMRShiftDB
24724879 PubChem: Thomson Pharma
6859-01-4 ACToR
15078614 PubChem: Thomson Pharma
PD063690 ProbesDrugs
The data in this table is sourced from UniChem at EBI.