Spectrum Details
T3DB ID:T3D3035
Compound Name:Posaconazole
Derivative IUPAC Name:4-{4-[4-(4-{[(5R)-5-(2,4-difluorophenyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]oxolan-3-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-[(2S,3S)-2-[(trimethylsilyl)oxy]pentan-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
Derivative SMILES:CC[C@@H]([C@H](C)O[Si](C)(C)C)N1N=CN(C2=CC=C(N3CCN(C4=CC=C(OCC5CO[C@@](CN6C=NC=N6)(C6=CC=C(F)C=C6F)C5)C=C4)CC3)C=C2)C1=O
Derivative InChIKey:InChIKey=GAOBSZYKQCRDDJ-HIPXAXPWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive
Splash Key:Not Available
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C37H42F2N8O4
Molecular Weight (Monoisotopic Mass):700.3297 Da
Derivative Type:TMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC[C@@H]([C@H](C)O[Si](C)(C)C)N1N=CN(C2=CC=C(N3CCN(C4=CC=C(OCC5CO[C@@](CN6C=NC=N6)(C6=CC=C(F)C=C6F)C5)C=C4)CC3)C=C2)C1=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file749 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available