Dataset

atorvastatin_BTP_M1; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000701 contains the MS2 mass spectrum of atorvastatin_BTP_M1 with the InChIkey OUCSEDFVYPBLLF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)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)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)
SMILES CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
InChI Key OUCSEDFVYPBLLF-UHFFFAOYSA-N
Molecular Formula C33H33FN2O4
Exact Mass 540.242 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-UoB-XB000701
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MetadataPublished 2023-04-25
Related Molecule
  • 5-(4-fluorophenyl)-1-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL1265 SureChEMBL
    PD027204 ProbesDrugs
    HMDB0248704 Human Metabolome Database
    13923664 PubChem
    The data in this table is sourced from UniChem at EBI.