Dataset

Cilastatin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU212901 contains the MS2 mass spectrum of Cilastatin with the InChIkey DHSUYTOATWAVLW-WFVMDLQDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
SMILES CC1(C[C@@H]1/C(=N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)/O)C
InChI Key DHSUYTOATWAVLW-WFVMDLQDSA-N
Molecular Formula C16H26N2O5S
Exact Mass 358.156 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-AU212901
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MetadataPublished 2016-02-22
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000004095696 ZINC
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    MTBLC3697 Metabolights
    PA448998 PharmGKB
    SCHEMBL37051 SureChEMBL
    141A6AMN38 FDA SRS
    PD009460 ProbesDrugs
    60022061 NMRShiftDB
    15447933 PubChem: Thomson Pharma
    14803328 PubChem: Thomson Pharma
    82009-34-5 ACToR
    DB01597 DrugBank
    CHEMBL766 ChEMBL
    3697 ChEBI
    C01675 KEGG Ligand
    CILASTATIN DailyMed
    CILASTATIN rxnorm
    PRIMAXIN rxnorm
    CILASTATIN SODIUM rxnorm
    CILASTATIN SODIUM clinicaltrials
    CILASTATIN clinicaltrials
    50367502 BindingDB
    HY-A0166 MedChemExpress
    LSM-43242 LINCS
    DTXSID8048238 EPA CompTox Dashboard
    640 DrugCentral
    5166 Guide to Pharmacology
    J32.849I Nikkaji
    MK-791 clinicaltrials
    6435415 PubChem
    The data in this table is sourced from UniChem at EBI.