Spectrum Details
T3DB ID:T3D3733
Compound Name:Penitrem B
Derivative IUPAC Name:18-(tert-butyldimethylsilyl)-9-[(tert-butyldimethylsilyl)oxy]-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19(30),20,22(29)-tetraen-5-ol
Derivative SMILES:C=C1CC2=C3C4=C(C=C2)N([Si](C)(C)C(C)(C)C)C2=C4C(OC(C)(C)C4CC1C34)C1CCC3(O)C45OC4C(O[Si](C)(C)C(C)(C)C)C(C(=C)C)OC5CCC3(C)C21C
Derivative InChIKey:InChIKey=AOHCICPUAPQKPE-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_2_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:C37H45NO5
Molecular Weight (Monoisotopic Mass):583.3298 Da
Derivative Type:TBDMS_2_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=C1CC2=C3C4=C(C=C2)N([Si](C)(C)C(C)(C)C)C2=C4C(OC(C)(C)C4CC1C34)C1CCC3(O)C45OC4C(O[Si](C)(C)C(C)(C)C)C(C(=C)C)OC5CCC3(C)C21C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file750 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available