Dataset

Hirsutine

This MassBank record with Accession MSBNK-RIKEN-PR300177 contains the MS2 mass spectrum of Hirsutine with the InChIkey NMLUOJBSAYAYEM-AZQGJTAVSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1
SMILES CC[C@H]1CN2CCC3=C(NC4=CC=CC=C34)[C@H]2C[C@@H]1\C(=C/OC)C(=O)OC
InChI Key NMLUOJBSAYAYEM-AZQGJTAVSA-N
Molecular Formula C22H28N2O3
Exact Mass 368.477 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-PR300177
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:01.833661
MetadataModified 2024-01-11T20:43:01.996061
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL327134 ChEMBL
C16972 KEGG Ligand
50396011 BindingDB
HY-N2193 MedChemExpress
J146.159A Nikkaji
W596OF93C7 FDA SRS
PD125691 ProbesDrugs
3037884 PubChem
60022801 NMRShiftDB
14901819 PubChem: Thomson Pharma
14877269 PubChem: Thomson Pharma
ZINC000026846321 ZINC
CB3233665 ChemicalBook
The data in this table is sourced from UniChem at EBI.