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Spectrum Details
T3DB ID:T3D3017
Compound Name:Bromocriptine
Derivative IUPAC Name:(4R,7R)-10-bromo-N-[(1S,2R,4R,7S)-2-[(tert-butyldimethylsilyl)oxy]-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide
Derivative SMILES:CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C(C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
Derivative InChIKey:InChIKey=VUFDIPITZCKLCE-QOPUUMHVSA-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:C32H40BrN5O5
Molecular Weight (Monoisotopic Mass):653.2213 Da
Derivative Type:TBDMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C(C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)(C(C)C)C(=O)N12)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available