Dataset

Tylosin; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU105709 contains the MS2 mass spectrum of Tylosin with the InChIkey WBPYTXDJUQJLPQ-VMXQISHHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
SMILES CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
InChI Key WBPYTXDJUQJLPQ-VMXQISHHSA-N
Molecular Formula C46H77NO17
Exact Mass 915.519 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-AU105709
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MetadataPublished 2016-02-25
Related Molecule
  • 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C01457 KEGG Ligand
    CHEMBL42743 ChEMBL
    TYK PDBe
    17658 ChEBI
    227783 Brenda
    TYLOSIN rxnorm
    HY-B0519A MedChemExpress
    LMPK04000004 LipidMaps
    TYLAN rxnorm
    SCHEMBL3081 SureChEMBL
    DB11475 DrugBank
    5280440 PubChem
    60022098 NMRShiftDB
    46520802 PubChem: Thomson Pharma
    YEF4JXN031 FDA SRS
    PD055512 ProbesDrugs
    6647 Brenda
    ZINC000252441679 ZINC
    MTBLC17658 Metabolights
    The data in this table is sourced from UniChem at EBI.