Dataset

Amodiaquin

This MassBank record with Accession MSBNK-Waters-WA001839 contains the MS mass spectrum of Amodiaquin with the InChIkey OVCDSSHSILBFBN-UHFFFAOYSA-N.

InChI	InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
SMILES	CCN(CC)Cc(c(O)3)cc(cc3)Nc(c2)c(c1)c(nc2)cc(Cl)c1
InChI Key	OVCDSSHSILBFBN-UHFFFAOYSA-N
Molecular Formula	C20H22ClN3O
Exact Mass	355.145 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001839
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:50:34.763166
MetadataModified	2024-01-11T22:50:34.911765
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL44152	SureChEMBL
86-42-0	ACToR
15374079	PubChem: Thomson Pharma
LSM-4042	LINCS
220236ED28	FDA SRS
PD009890	ProbesDrugs
CB8344720	ChemicalBook
HMDB0014751	Human Metabolome Database
6149	Brenda
10018	Guide to Pharmacology
PA448404	PharmGKB
92441	Brenda
901375	eMolecules
27516205	eMolecules
30334305	eMolecules
2165	PubChem
MCULE-5116434245	Mcule
3647519	PubChem
CHEMBL682	ChEMBL
DB00613	DrugBank
2674	ChEBI
CQA	PDBe
C07626	KEGG Ligand
GIWLII	CCDC
J4.258G	Nikkaji
ZINC000000608172	ZINC
186	DrugCentral
DTXSID2022597	EPA CompTox Dashboard
239401	Brenda
HY-B1322A	MedChemExpress
AMODIAQUINE HYDROCHLORIDE	clinicaltrials
AMODIAQUIN	clinicaltrials
AMODIAQUINE	clinicaltrials
AMODIAQUINE HYDROCHLORIDE	rxnorm
AMODIAQUINE	rxnorm
229158	Brenda
229157	Brenda
220157	Brenda
50041457	BindingDB
The data in this table is sourced from UniChem at EBI.