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Spectrum Details
T3DB ID:T3D2479
Compound Name:Vindesine
Derivative IUPAC Name:methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-carbamoyl-12-ethyl-11-hydroxy-5-methoxy-8-methyl-10-[(trimethylsilyl)oxy]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-11-(trimethylsilyl)-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Derivative SMILES:CC[C@]1(O)C[C@H]2CN(CCC3=C(N([Si](C)(C)C)C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O[Si](C)(C)C)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
Derivative InChIKey:InChIKey=PQNCIILLYKNCDJ-BUQSSXLUSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 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:C43H55N5O7
Molecular Weight (Monoisotopic Mass):753.4101 Da
Derivative Type:TMS_2_4
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC[C@]1(O)C[C@H]2CN(CCC3=C(N([Si](C)(C)C)C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O[Si](C)(C)C)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available