Spectrum Details
T3DB ID:T3D2750
Compound Name:Dihydroergotamine
Derivative IUPAC Name:(2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-11-(tert-butyldimethylsilyl)-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraene-4-carboxamide
Derivative SMILES:CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)C[C@@H]2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)C[C@H]21
Derivative InChIKey:InChIKey=PIXAHGKMDZQQQM-IEHWMPIASA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 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:C33H37N5O5
Molecular Weight (Monoisotopic Mass):583.2795 Da
Derivative Type:TBDMS_1_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](CC4=CC=CC=C4)N3C2=O)C[C@@H]2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)C[C@H]21)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available