Dataset

Ceftriaxone; LC-ESI-Q; MS; POS; 30 V

This MassBank record with Accession MSBNK-Waters-WA001732 contains the MS mass spectrum of Ceftriaxone with the InChIkey VAAUVRVFOQPIGI-SPQHTLEESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
SMILES CON=C(C(=O)NC(C(=O)2)C([H])(S3)N(C(C(O)=O)=C(CSC(=N4)N(C)N=C(O)C(=O)4)C3)2)c(c1)nc(N)s1
InChI Key VAAUVRVFOQPIGI-SPQHTLEESA-N
Molecular Formula C18H18N8O7S3
Exact Mass 554.046 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-WA001732
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL23354 SureChEMBL
    CB9114533 ChemicalBook
    ceftriaxone DailyMed
    PA448866 PharmGKB
    21558 Brenda
    3525 Brenda
    48892 Brenda
    HMDB0015343 Human Metabolome Database
    ZINC000028467879 ZINC
    PD009960 ProbesDrugs
    15968575 PubChem: Thomson Pharma
    73384-59-5 ACToR
    14935103 PubChem: Thomson Pharma
    75J73V1629 FDA SRS
    14886134 PubChem: Thomson Pharma
    60027765 NMRShiftDB
    5479530 PubChem
    CHEMBL161 ChEMBL
    29007 ChEBI
    C06683 KEGG Ligand
    DB01212 DrugBank
    229255 Brenda
    CEFTRIAXONE SODIUM rxnorm
    CEFTRIAXONE rxnorm
    RO-13-9904 clinicaltrials
    ROCEFIN clinicaltrials
    ROCEPHIN clinicaltrials
    CEFTRIAXONE clinicaltrials
    CEFTRIAXONE SODIUM clinicaltrials
    RO 13-9904 clinicaltrials
    HY-B0712 MedChemExpress
    232628 Brenda
    DTXSID0022773 EPA CompTox Dashboard
    50103601 BindingDB
    564 DrugCentral
    J11.973C Nikkaji
    5326 Guide to Pharmacology
    50049707 BindingDB
    CEFTRIAXONE DailyMed
    229254 Brenda
    The data in this table is sourced from UniChem at EBI.