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Dabigatranetexilat MS2
SpectraBase Compound ID 6SNfftXzlZ3
InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChIKey KSGXQBZTULBEEQ-UHFFFAOYSA-N
Mol Weight 627.7 g/mol
Molecular Formula C34H41N7O5
Exact Mass 627.316917 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID ZIcxTv7mod
Name Dabigatranetexilat MS2
Comments F: ITMS + c ESI d w Full ms2 628.30
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Formula C34H41N7O5
InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
InChIKey KSGXQBZTULBEEQ-UHFFFAOYSA-N
Ion Polarity P
Ionization Type ESI
SMILES N(CC1=NC=2C=C(C=CC2N1C)C(N(C1=CC=CC=N1)CCC(OCC)=O)=O)C1=CC=C(\C(N)=N\C(OCCCCCC)=O)C=C1
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 ms2
Technique ITMS