Dataset

ortho-Hydroxyatorvastatin; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01156308 contains the MS2 mass spectrum of ortho-Hydroxyatorvastatin with the InChIkey CZBPKFICAYVHHM-JWQCQUIFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24-,25-/m1/s1
SMILES CC(C1=C(C(NC2=CC=CC=C2O)=O)C(C3=CC=CC=C3)=C(C4=CC=C(F)C=C4)N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C
InChI Key CZBPKFICAYVHHM-JWQCQUIFSA-N
Molecular Formula C33H35FN2O6
Exact Mass 574.248 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01156308
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MetadataPublished 2024-05-08
Related Molecule
  • (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-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
    9808225 PubChem
    PD048015 ProbesDrugs
    15557152 PubChem: Thomson Pharma
    14764346 PubChem: Thomson Pharma
    5267B75F6S FDA SRS
    ZINC000003932194 ZINC
    SCHEMBL14105892 SureChEMBL
    6705 Guide to Pharmacology
    J996.542D Nikkaji
    CHEMBL1565 ChEMBL
    3HI PDBe
    The data in this table is sourced from UniChem at EBI.