Dataset

Tiamulin

This MassBank record with Accession MSBNK-Athens_Univ-AU105504 contains the MS2 mass spectrum of Tiamulin with the InChIkey UURAUHCOJAIIRQ-QGLSALSOSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
SMILES CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CC[C@H]([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C
InChI Key UURAUHCOJAIIRQ-QGLSALSOSA-N
Molecular Formula C28H47NO4S
Exact Mass 493.323 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-Athens_Univ-AU105504
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:57:41.364931
MetadataModified 2025-02-08T19:11:41.498382
MetadataPublished 2016-02-20
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB7171536 ChemicalBook
ZINC000004217557 ZINC
E38WZ4U54R FDA SRS
PD094598 ProbesDrugs
656958 PubChem
SCHEMBL18232392 SureChEMBL
DTXSID2046701 EPA CompTox Dashboard
44137 ChEBI
J12.323D Nikkaji
HY-B2060 MedChemExpress
TIAMULIN rxnorm
TIAMULIN FUMARATE rxnorm
DB11468 DrugBank
12014082 PubChem: Drugs of the Future
MUL PDBe
CHEMBL1234521 ChEMBL
C12065 KEGG Ligand
The data in this table is sourced from UniChem at EBI.