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
30986 Brenda
C9F PDBe
CB5715839 ChemicalBook
HMDB0014487 Human Metabolome Database
diltiazem DailyMed
133916 Brenda
134730 Brenda
14929056 PubChem: Thomson Pharma
42399-41-7 ACToR
SCHEMBL17776 SureChEMBL
14904463 PubChem: Thomson Pharma
144604-00-2 ACToR
LSM-2523 LINCS
diltiazem Atlas
EE92BBP03H FDA SRS
PD010090 ProbesDrugs
PA449334 PharmGKB
MCULE-9931403933 Mcule
39186 PubChem
30152312 eMolecules
CHEMBL23 ChEMBL
101278 ChEBI
C06958 KEGG Ligand
DB00343 DrugBank
229388 Brenda
DILTIAZEM DailyMed
DILTIAZEM MALATE rxnorm
DILTIAZEM HYDROCHLORIDE rxnorm
CARDIZEM rxnorm
TIAZAC rxnorm
DILTIAZEM rxnorm
DILTZAC rxnorm
CRD-401 clinicaltrials
TILDIEM clinicaltrials
TIAZAC clinicaltrials
TIAMATE clinicaltrials
ADIZEM clinicaltrials
DILACOR clinicaltrials
DILTIAZEM clinicaltrials
DILTIAZEM HYDROCHLORIDE clinicaltrials
DILTIAZEM MALATE clinicaltrials
DILZEM clinicaltrials
CARDIZEM 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
The data in this table is sourced from UniChem at EBI.