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
  • (Z)-7-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01597 drugbank
    CHEBI:3697 chebi
    CIL rcsb_pdb
    CHEMBL766 chembl
    37051 surechembl
    6435415 pubchem
    141A6AMN38 fdasrs
    PD009460 probes_and_drugs
    HMDB0015535 hmdb
    Molport-003-987-260 molport
    640 drugcentral
    50367502 bindingdb
    The data in this table is sourced from UniChem at EBI.