Spectrum Details
T3DB ID:T3D4757
Compound Name:Fulvestrant
Derivative IUPAC Name:(1S,3aS,4R,9bS,11aS)-1-[(tert-butyldimethylsilyl)oxy]-11a-methyl-4-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
Derivative SMILES:CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C3[C@H](CC[C@]12C)C1=CC=C(O)C=C1C[C@H]3CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
Derivative InChIKey:InChIKey=GKWDTHYDTIYLPJ-BWMBNYSJSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_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:C32H47F5O3S
Molecular Weight (Monoisotopic Mass):606.3166 Da
Derivative Type:TBDMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C3[C@H](CC[C@]12C)C1=CC=C(O)C=C1C[C@H]3CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file762 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available