Dataset

alpha-Cyclopiazonic acid

This MassBank record with Accession MSBNK-AAFC-AC000052 contains the MS2 mass spectrum of alpha-Cyclopiazonic acid with the InChIkey SZINUGQCTHLQAZ-DQYPLSBCSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1
SMILES CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O
InChI Key SZINUGQCTHLQAZ-DQYPLSBCSA-N
Molecular Formula C20H20N2O3
Exact Mass 336.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000052
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:56.659109
MetadataModified 2024-01-11T09:24:56.837804
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB9207176 ChemicalBook
HY-N6771 MedChemExpress
DTXSID00891798 EPA CompTox Dashboard
J9.278I Nikkaji
ZINC000100061481 ZINC
MTBLC22450 Metabolights
15471035 PubChem: Thomson Pharma
X9TLY4580Z FDA SRS
PD021832 ProbesDrugs
70102989 NMRShiftDB
14924618 PubChem: Thomson Pharma
54682463 PubChem
SCHEMBL15049041 SureChEMBL
50453613 BindingDB
5350 Guide to Pharmacology
CHEMBL480627 ChEMBL
22450 ChEBI
10227402 eMolecules
The data in this table is sourced from UniChem at EBI.