Dataset

Ritonavir; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+

This MassBank record with Accession MSBNK-Athens_Univ-AU219230 contains the MS2 mass spectrum of Ritonavir with the InChIkey NCDNCNXCDXHOMX-XGKFQTDJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
SMILES CC(C)c1nc(cs1)CN(C)/C(=N\[C@@H](C(C)C)/C(=N\[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)/N=C(\O)/OCc4cncs4)O)/O)/O
InChI Key NCDNCNXCDXHOMX-XGKFQTDJSA-N
Molecular Formula C37H48N6O5S2
Exact Mass 720.313 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-AU219230
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MetadataPublished 2016-02-28
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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