Dataset

ortho-Hydroxyatorvastatin

This MassBank record with Accession MSBNK-Eawag-EQ01156356 contains the MS2 mass spectrum of ortho-Hydroxyatorvastatin with the InChIkey CZBPKFICAYVHHM-JWQCQUIFSA-N.

Chemical Info

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-EQ01156356
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:04:41.514713
MetadataModified 2025-02-09T10:04:41.723304
MetadataPublished 2024-05-08
Related Molecule
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.