Dataset

Ebastin

This MassBank record with Accession MSBNK-Athens_Univ-AU251202 contains the MS2 mass spectrum of Ebastin with the InChIkey MJJALKDDGIKVBE-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
SMILES	CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1
InChI Key	MJJALKDDGIKVBE-UHFFFAOYSA-N
Molecular Formula	C32H39NO2
Exact Mass	469.298 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU251202
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:50:12.537722
MetadataModified	2024-01-11T09:50:12.698609
MetadataPublished	2019-04-08

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
3191	PubChem
PD000095	ProbesDrugs
PA166304861	PharmGKB
14834265	PubChem: Thomson Pharma
ebastine	Recon
90729-43-4	ACToR
TQD7Q784P1	FDA SRS
SCHEMBL18467	SureChEMBL
J22.761G	Nikkaji
MCULE-8485865325	Mcule
QATJIF	CCDC
31528	ChEBI
ZINC000003781952	ZINC
22873	BindingDB
168399	Brenda
225503	Brenda
EBASTINE	rxnorm
EBASTINE	clinicaltrials
LAS-W-090	clinicaltrials
HY-B0674	MedChemExpress
DTXSID6046472	EPA CompTox Dashboard
977	DrugCentral
CB8271800	ChemicalBook
220066	Brenda
HMDB0060159	Human Metabolome Database
DB11742	DrugBank
CHEMBL305660	ChEMBL
12014096	PubChem: Drugs of the Future
901816	eMolecules
The data in this table is sourced from UniChem at EBI.