Dataset

Tetrahydroalstonine

This MassBank record with Accession MSBNK-RIKEN-PR301752 contains the MS2 mass spectrum of Tetrahydroalstonine with the InChIkey GRTOGORTSDXSFK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
SMILES COC(=O)C1=COC(C)C2CN3CCC4=C(NC5=CC=CC=C45)C3CC12
InChI Key GRTOGORTSDXSFK-UHFFFAOYSA-N
Molecular Formula C21H24N2O3
Exact Mass 352.434 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-PR301752
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:38:10.714672
MetadataModified 2024-01-11T20:38:10.886158
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1604074 ChEMBL
1175580 eMolecules
PD094236 ProbesDrugs
6474-90-4 ACToR
14900932 PubChem: Thomson Pharma
SCHEMBL309915 SureChEMBL
483-04-5 ACToR
HMDB0248072 Human Metabolome Database
MCULE-3271406637 Mcule
251561 PubChem
10017655 NMRShiftDB
ZZZSFG CCDC
30993 BindingDB
The data in this table is sourced from UniChem at EBI.