Dataset

Clarithromycin; LC-ESI-QTOF; MS2; 40 V

This MassBank record with Accession MSBNK-BAFG-CSL2311108134 contains the MS2 mass spectrum of Clarithromycin with the InChIkey AGOYDEPGAOXOCK-KCBOHYOISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
InChI Key AGOYDEPGAOXOCK-KCBOHYOISA-N
Molecular Formula C38H69NO13
Exact Mass 747.477 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311108134
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Author
Maintainer
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MetadataPublished 2023-11-10
Related Molecule
  • (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01211 drugbank
    LMPK04000014 lipidmaps
    CTY rcsb_pdb
    CHEMBL1741 chembl
    38125 surechembl
    84029 pubchem
    H1250JIK0A fdasrs
    PD001219 probes_and_drugs
    NAVSUY CCDC
    22099 brenda
    229297 brenda
    229298 brenda
    HMDB0015342 hmdb
    Molport-002-507-425 molport
    668 drugcentral
    50404044 bindingdb
    The data in this table is sourced from UniChem at EBI.