Dataset

atorvastatin

This MassBank record with Accession MSBNK-UoB-XB000700 contains the MS2 mass spectrum of atorvastatin with the InChIkey XUKUURHRXDUEBC-UHFFFAOYSA-N.

Chemical Info

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)
SMILES CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI Key XUKUURHRXDUEBC-UHFFFAOYSA-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-UoB-XB000700
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:09:20.356426
MetadataModified 2025-02-09T19:56:10.701256
MetadataPublished 2023-04-25
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
LSM-5164 LINCS
PD075665 ProbesDrugs
SCHEMBL537781 SureChEMBL
MCULE-7757497895 Mcule
94450 ChEBI
2250 PubChem
The data in this table is sourced from UniChem at EBI.