Dataset

Pteropodine

This MassBank record with Accession MSBNK-RIKEN-PR300281 contains the MS2 mass spectrum of Pteropodine with the InChIkey JMIAZDVHNCCPDM-QLMFUGSGSA-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-QLMFUGSGSA-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-PR300281
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:32.127028
MetadataModified 2024-01-11T20:40:32.323989
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
30512801 eMolecules
CHEMBL1449034 ChEMBL
C17595 KEGG Ligand
CB7326387 ChemicalBook
81203 ChEBI
ZINC000008829465 ZINC
60064112 NMRShiftDB
15448608 PubChem: Thomson Pharma
10429112 PubChem
J17.860H Nikkaji
W24PZJ9QRZ FDA SRS
QIKGOG CCDC
The data in this table is sourced from UniChem at EBI.