Dataset

Apixaban

This MassBank record with Accession MSBNK-Eawag-EQ01104202 contains the MS2 mass spectrum of Apixaban with the InChIkey QNZCBYKSOIHPEH-UHFFFAOYSA-N.

InChI	InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
SMILES	COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
InChI Key	QNZCBYKSOIHPEH-UHFFFAOYSA-N
Molecular Formula	C25H25N5O4
Exact Mass	459.191 g/mol

Data and Resources

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01104202
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T10:03:47.091132
MetadataModified	2025-02-09T10:03:47.335752
MetadataPublished	2024-06-14
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL231779	ChEMBL
56310620	PubChem: Drugs of the Future
GG2	PDBe
APIXABAN	DailyMed
19023	BindingDB
APIXABAN	rxnorm
BMS-562247	clinicaltrials
APIXABAN	clinicaltrials
ELIQUIS	clinicaltrials
HY-50667	MedChemExpress
BMS-562247-01	clinicaltrials
DTXSID80436500	EPA CompTox Dashboard
4298	DrugCentral
6390	Guide to Pharmacology
J2.566.952E	Nikkaji
HMDB0248515	Human Metabolome Database
NUPQEW	CCDC
ELIQUIS	rxnorm
10182969	PubChem
PD009294	ProbesDrugs
3Z9Y7UWC1J	FDA SRS
503612-47-3	ACToR
DB06605	DrugBank
Apixaban(BMS-562247-01)	Selleck
72296	ChEBI
15178464	PubChem: Thomson Pharma
SCHEMBL118023	SureChEMBL
32278100	eMolecules
LSM-45660	LINCS
CB51508586	ChemicalBook
3564	Brenda
ZINC000011677837	ZINC
PA166163740	PharmGKB
apixaban	DailyMed
85842	Brenda
The data in this table is sourced from UniChem at EBI.