Dataset

Diltiazem; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA000852 contains the MS mass spectrum of Diltiazem with the InChIkey HSUGRBWQSSZJOP-RTWAWAEBSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
SMILES CN(C)CCN(C(=O)1)c(c3)c(ccc3)SC(c(c2)ccc(OC)c2)C(OC(C)=O)1
InChI Key HSUGRBWQSSZJOP-RTWAWAEBSA-N
Molecular Formula C22H26N2O4S
Exact Mass 414.161 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000852
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PA449334 PharmGKB
    14904463 PubChem: Thomson Pharma
    diltiazem Atlas
    PD010090 ProbesDrugs
    EE92BBP03H FDA SRS
    LSM-2523 LINCS
    144604-00-2 ACToR
    SCHEMBL17776 SureChEMBL
    42399-41-7 ACToR
    14929056 PubChem: Thomson Pharma
    30152312 eMolecules
    39186 PubChem
    MCULE-9931403933 Mcule
    diltiazem DailyMed
    134730 Brenda
    CB5715839 ChemicalBook
    133916 Brenda
    HMDB0014487 Human Metabolome Database
    CHEMBL23 ChEMBL
    101278 ChEBI
    C06958 KEGG Ligand
    DB00343 DrugBank
    30986 Brenda
    C9F PDBe
    229388 Brenda
    DILTIAZEM MALATE rxnorm
    DILTIAZEM HYDROCHLORIDE rxnorm
    CARDIZEM rxnorm
    TIAZAC rxnorm
    DILTIAZEM rxnorm
    DILTZAC rxnorm
    TIAMATE clinicaltrials
    TIAZAC clinicaltrials
    CRD-401 clinicaltrials
    CARDIZEM clinicaltrials
    DILACOR clinicaltrials
    DILTIAZEM clinicaltrials
    DILTIAZEM HYDROCHLORIDE clinicaltrials
    DILTIAZEM MALATE clinicaltrials
    DILZEM clinicaltrials
    TILDIEM clinicaltrials
    ADIZEM clinicaltrials
    HY-B0632 MedChemExpress
    229389 Brenda
    DTXSID9022940 EPA CompTox Dashboard
    897 DrugCentral
    ZINC000000621893 ZINC
    2298 Guide to Pharmacology
    J16.566B Nikkaji
    GAJKAG CCDC
    50004704 BindingDB
    DILTIAZEM DailyMed
    The data in this table is sourced from UniChem at EBI.