Dataset

Roxithromycin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU218505 contains the MS2 mass spectrum of Roxithromycin with the InChIkey RXZBMPWDPOLZGW-XMRMVWPWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
SMILES CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI Key RXZBMPWDPOLZGW-XMRMVWPWSA-N
Molecular Formula C41H76N2O15
Exact Mass 836.525 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-AU218505
Version
Author
Maintainer
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MetadataPublished 2016-02-22
Related Molecule
  • (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    48935 ChEBI
    SCHEMBL65985 SureChEMBL
    ZINC000096006016 ZINC
    14791576 PubChem: Thomson Pharma
    14816129 PubChem: Thomson Pharma
    PD001009 ProbesDrugs
    6915744 PubChem
    CHEMBL1214185 ChEMBL
    ROX PDBe
    RU 28965 clinicaltrials
    ROXITHROMYCIN clinicaltrials
    RU 965 clinicaltrials
    HY-B0435 MedChemExpress
    1465 Guide to Pharmacology
    21KOF230FA FDA SRS
    LSM-45095 LINCS
    2410 DrugCentral
    J1.677.072H Nikkaji
    J227.543K Nikkaji
    50248154 BindingDB
    EWETUV CCDC
    ROXITHROMYCIN rxnorm
    RU-28965 clinicaltrials
    RU-965 clinicaltrials
    The data in this table is sourced from UniChem at EBI.