Dataset

Pergolide

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00744 contains the MS2 mass spectrum of Pergolide with the InChIkey YEHCICAEULNIGD-MZMPZRCHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
SMILES CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
InChI Key YEHCICAEULNIGD-MZMPZRCHSA-N
Molecular Formula C19H26N2S
Exact Mass 314.182 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-Washington_State_Univ-BML00744
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:51.616557
MetadataModified 2024-01-11T22:26:51.775190
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
48 Guide to Pharmacology
30100190 NMRShiftDB
SCHEMBL26921 SureChEMBL
47811 PubChem
J19.083G Nikkaji
CIVCIT CCDC
PD009755 ProbesDrugs
14874447 PubChem: Thomson Pharma
14825868 PubChem: Thomson Pharma
66104-22-1 ACToR
LSM-3352 LINCS
24MJ822NZ9 FDA SRS
63617 ChEBI
DTXSID2023438 EPA CompTox Dashboard
2105 DrugCentral
ZINC000003786466 ZINC
50028421 BindingDB
PERGOLIDE DailyMed
PERGOLIDE MESYLATE rxnorm
LY 127809 clinicaltrials
CB4213989 ChemicalBook
PERMAX clinicaltrials
PERGOLIDE MESILATE clinicaltrials
PERGOLIDE MESYLATE clinicaltrials
LY-127809 clinicaltrials
PERGOLIDE clinicaltrials
PERGOLIDE rxnorm
217384 Brenda
DB01186 DrugBank
50017543 BindingDB
pergolide DailyMed
PA450873 PharmGKB
HMDB0015317 Human Metabolome Database
C07425 KEGG Ligand
CHEMBL531 ChEMBL
1933667 eMolecules
The data in this table is sourced from UniChem at EBI.