Dataset

Ceftriaxone

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

Chemical Info

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
Language
MetadataCreated 2024-01-11T22:34:01.637484
MetadataModified 2025-02-09T20:24:43.324483
MetadataPublished 2016-01-19
Related Molecule
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.