Dataset

Diltiazem

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
MetadataCreated 2024-01-11T22:50:16.431011
MetadataModified 2024-01-11T22:50:16.581632
MetadataPublished 2016-01-19
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
2298 Guide to Pharmacology
39186 PubChem
GAJKAG CCDC
J16.566B Nikkaji
MCULE-9931403933 Mcule
CB5715839 ChemicalBook
diltiazem DailyMed
HMDB0014487 Human Metabolome Database
133916 Brenda
30986 Brenda
134730 Brenda
C9F PDBe
ADIZEM clinicaltrials
DILTIAZEM MALATE clinicaltrials
229389 Brenda
DTXSID9022940 EPA CompTox Dashboard
897 DrugCentral
ZINC000000621893 ZINC
50004704 BindingDB
229388 Brenda
DILTIAZEM DailyMed
CARDIZEM rxnorm
TIAZAC rxnorm
DILTIAZEM rxnorm
DILTZAC rxnorm
DILTIAZEM MALATE rxnorm
DILTIAZEM HYDROCHLORIDE rxnorm
TILDIEM clinicaltrials
TIAMATE clinicaltrials
TIAZAC clinicaltrials
CRD-401 clinicaltrials
DILZEM clinicaltrials
CARDIZEM clinicaltrials
DILACOR clinicaltrials
DILTIAZEM clinicaltrials
DILTIAZEM HYDROCHLORIDE clinicaltrials
HY-B0632 MedChemExpress
CHEMBL23 ChEMBL
101278 ChEBI
C06958 KEGG Ligand
DB00343 DrugBank
30152312 eMolecules
The data in this table is sourced from UniChem at EBI.