Dataset

Atorvastatin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+

This MassBank record with Accession MSBNK-CASMI_2016-SM859301 contains the MS2 mass spectrum of Atorvastatin with the InChIkey XUKUURHRXDUEBC-KAYWLYCHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
SMILES CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(O)=O)-c1ccccc1
InChI Key XUKUURHRXDUEBC-KAYWLYCHSA-N
Molecular Formula C33H35FN2O5
Exact Mass 558.253 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-CASMI_2016-SM859301
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MetadataPublished 2016-12-12
Related Molecule
  • (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01076 drugbank
    117 rcsb_pdb
    CHEMBL1487 chembl
    3831 surechembl
    60823 pubchem
    A0JWA85V8F fdasrs
    PD013106 probes_and_drugs
    186364 brenda
    4365 brenda
    117 - Ideal conformer pdbe
    CHEBI:39548 chebi
    HMDB0005006 hmdb
    Molport-000-883-773 molport
    257 drugcentral
    22164 bindingdb
    The data in this table is sourced from UniChem at EBI.