Dataset

Gardnutine

This MassBank record with Accession MSBNK-RIKEN-PR300185 contains the MS2 mass spectrum of Gardnutine with the InChIkey XJTWLFBHBFSVRS-CRJBWSHOSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H22N2O2/c1-3-10-8-22-16-7-13(10)14-9-24-20(19(14)22)17-12-5-4-11(23-2)6-15(12)21-18(16)17/h3-6,13-14,16,19-21H,7-9H2,1-2H3/b10-3-/t13?,14?,16-,19+,20+/m0/s1
SMILES COC1=CC2=C(C=C1)C1=C(N2)[C@@H]2CC3C4CO[C@H]1[C@@H]4N2C\C3=C\C
InChI Key XJTWLFBHBFSVRS-CRJBWSHOSA-N
Molecular Formula C20H22N2O2
Exact Mass 322.408 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-PR300185
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:42:16.987918
MetadataModified 2024-01-11T20:42:17.158539
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL3560898 ChEMBL
23641080 PubChem
The data in this table is sourced from UniChem at EBI.