Dataset

ROSUVASTATIN

This MassBank record with Accession MSBNK-UPAO-UPA00013 contains the MS2 mass spectrum of ROSUVASTATIN with the InChIkey BPRHUIZQVSMCRT-VEUZHWNKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
SMILES CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
InChI Key BPRHUIZQVSMCRT-VEUZHWNKSA-N
Molecular Formula C22H28FN3O6S
Exact Mass 481.168 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UPAO-UPA00013
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:10:00.847251
MetadataModified 2024-09-23T09:46:00.855886
MetadataPublished
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
38545 ChEBI
CHEMBL1496 ChEMBL
877496 eMolecules
446157 PubChem
14810118 PubChem: Thomson Pharma
PD009808 ProbesDrugs
Rosuvastatin Atlas
14834808 PubChem: Thomson Pharma
413KH5ZJ73 FDA SRS
SCHEMBL2520 SureChEMBL
DB01098 DrugBank
229904 Brenda
229905 Brenda
DTXSID8048492 EPA CompTox Dashboard
LSM-43032 LINCS
ZINC000001535101 ZINC
18372 BindingDB
ROSUVASTATIN DailyMed
ROSUVASTATIN CALCIUM rxnorm
EZALLOR rxnorm
CRESTOR rxnorm
ROSUVASTATIN rxnorm
S-4522 clinicaltrials
ROSUVASTATIN clinicaltrials
ROSUVASTATIN CALCIUM clinicaltrials
CRESTOR clinicaltrials
ZD-4522 clinicaltrials
ZD4522 clinicaltrials
HY-17504A MedChemExpress
2954 Guide to Pharmacology
2406 DrugCentral
rosuvastatin DailyMed
J3.118.169K Nikkaji
8562 Brenda
HMDB0015230 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.