Spectrum Details
T3DB ID:T3D3691
Compound Name:Ergovaline
Derivative IUPAC Name:N-(tert-butyldimethylsilyl)-N-[2-hydroxy-4-methyl-5,8-dioxo-7-(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)C1C(=O)N2CCCC2C2(O)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12
Derivative InChIKey:InChIKey=PHEDSSQZRDWFAM-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 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:C29H35N5O5
Molecular Weight (Monoisotopic Mass):533.2638 Da
Derivative Type:TBDMS_1_2
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)C1C(=O)N2CCCC2C2(O)OC(C)(N(C(=O)C3C=C4C5=CC=CC6=C5C(=C[NH]6)CC4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N12)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file753 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available