Dataset

Alitame

This MassBank record with Accession MSBNK-Athens_Univ-AU580806 contains the MS2 mass spectrum of Alitame with the InChIkey IVBOUFAWPCPFTQ-SFYZADRCSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1
SMILES C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N
InChI Key IVBOUFAWPCPFTQ-SFYZADRCSA-N
Molecular Formula C14H25N3O4S
Exact Mass 331.157 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-AU580806
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T08:51:47.176880
MetadataModified 2025-02-08T19:06:51.620398
MetadataPublished 2016-02-29
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000002020491 ZINC
DTXSID3043780 EPA CompTox Dashboard
CB0855163 ChemicalBook
14801951 PubChem: Thomson Pharma
80863-62-3 ACToR
PCE8DAE750 FDA SRS
CHEMBL2104004 ChEMBL
184021 ChEBI
10226931 eMolecules
SCHEMBL1324019 SureChEMBL
38988609 PubChem
SOBVOU CCDC
J997.311G Nikkaji
64763 PubChem
The data in this table is sourced from UniChem at EBI.