Dataset

Rifampin; LC-ESI-Q; MS; POS; 15 V

This MassBank record with Accession MSBNK-Waters-WA002029 contains the MS mass spectrum of Rifampin with the InChIkey JQXXHWHPUNPDRT-WLSIYKJHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
SMILES Oc(c21)c(C=NN(C5)CCN(C)C5)c(N4)c(O)c1c(O)c(C)c(O3)c2C(=O)C(C)3OC=CC(C(C(C(C)C(C(C(O)C(C=CC=C(C)C4=O)C)C)O)OC(C)=O)C)OC
InChI Key JQXXHWHPUNPDRT-WLSIYKJHSA-N
Molecular Formula C43H58N4O12
Exact Mass 822.405 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-WA002029
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    2765 Guide to Pharmacology
    LOPZEX CCDC
    HY-B0272 MedChemExpress
    EREMFAT clinicaltrials
    RIFADIN clinicaltrials
    RIFADINE clinicaltrials
    RIFAMPICIN clinicaltrials
    RIFAMPIN clinicaltrials
    RIMACTAN clinicaltrials
    RIMACTANE clinicaltrials
    L-5103 clinicaltrials
    RIFAMPIN rxnorm
    RIFADIN rxnorm
    RIFAMPIN DailyMed
    50370232 BindingDB
    LSM-43162 LINCS
    DTXSID6021244 EPA CompTox Dashboard
    136262914 PubChem
    135398735 PubChem
    24714737 PubChem: Drugs of the Future
    RFP PDBe
    28077 ChEBI
    C06688 KEGG Ligand
    14865086 PubChem: Thomson Pharma
    Rifampin(Rifadin) Selleck
    14791501 PubChem: Thomson Pharma
    71365 ChEBI
    VJT6J7R4TR FDA SRS
    13292-46-1 ACToR
    PD009580 ProbesDrugs
    DB01045 DrugBank
    CHEMBL374478 ChEMBL
    rifampicin Atlas
    511733 eMolecules
    SCHEMBL23490 SureChEMBL
    71365 Rhea
    CB7474473 ChemicalBook
    rifampin DailyMed
    ZINC000169621223 ZINC
    MTBLC71365 Metabolights
    MTBLC28077 Metabolights
    The data in this table is sourced from UniChem at EBI.