Dataset

Capecitabine

This MassBank record with Accession MSBNK-UFZ-UF412954 contains the MS2 mass spectrum of Capecitabine with the InChIkey GAGWJHPBXLXJQN-UORFTKCHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
SMILES CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChI Key GAGWJHPBXLXJQN-UORFTKCHSA-N
Molecular Formula C15H22FN3O6
Exact Mass 359.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-UF412954
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:48:12.574972
MetadataModified 2025-02-09T19:47:48.774988
MetadataPublished 2017-01-05
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6719200 eMolecules
14828191 PubChem: Thomson Pharma
60953 PubChem
PD000490 ProbesDrugs
CAPECITABINE ACCORD clinicaltrials
14925873 PubChem: Thomson Pharma
LSM-5705 LINCS
154361-50-9 ACToR
Capecitabine(Xeloda) Selleck
6804DJ8Z9U FDA SRS
ZINC000003806413 ZINC
capecitabine DailyMed
CB1324457 ChemicalBook
HMDB0015233 Human Metabolome Database
148223 Brenda
38000 Brenda
PA448771 PharmGKB
SCHEMBL8153 SureChEMBL
DB01101 DrugBank
C12650 KEGG Ligand
CHEMBL1773 ChEMBL
31348 ChEBI
12014895 PubChem: Drugs of the Future
CAPECITABINE DailyMed
CAPECITABINE rxnorm
XELODA rxnorm
CAPECITABINE clinicaltrials
CAPECITABINE TEVA clinicaltrials
XELODA clinicaltrials
BOVDUM CCDC
HY-B0016 MedChemExpress
DTXSID3046451 EPA CompTox Dashboard
480 DrugCentral
6799 Guide to Pharmacology
J949.163E Nikkaji
ECANSYA clinicaltrials
MCULE-2851259722 Mcule
The data in this table is sourced from UniChem at EBI.