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Tipranavir MS3_1
SpectraBase Compound ID 6v4o4lsKCIi
InChI InChI=1S/C18H14F3N2O4S/c1-2-16(13(10-24)11-25)12-3-6-15(7-4-12)23-28(26,27)17-8-5-14(9-22-17)18(19,20)21/h3-9,16,23H,2H2,1H3/q+1
InChIKey VXCXLKMHKZLVRG-UHFFFAOYSA-N
Mol Weight 411.38 g/mol
Molecular Formula C18H14F3N2O4S
Exact Mass 411.062638 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 89QhRfKjSq
Name Tipranavir MS3_1
Comments F: ITMS + c ESI d w Full ms3 [email protected] [email protected] [100.00-425.00]
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InChI InChI=1S/C18H14F3N2O4S/c1-2-16(13(10-24)11-25)12-3-6-15(7-4-12)23-28(26,27)17-8-5-14(9-22-17)18(19,20)21/h3-9,16,23H,2H2,1H3/q+1
InChIKey VXCXLKMHKZLVRG-UHFFFAOYSA-N
Ion Polarity P
Ionization Type ESI
SMILES N(C1=CC=C(C(C(C#[O+])=C=O)CC)C=C1)S(C1=NC=C(C=C1)C(F)(F)F)(=O)=O
Sample Comments The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database.
Sample Description Analyte Type: Parent
Source of Spectrum Maurer/Wissenbach/Weber, Saarland University
Spectrum Type ms3
Technique ITMS