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Spectrum Details
T3DB ID:T3D4016
Compound Name:Vincristine
Derivative IUPAC Name:methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0⁴,¹².0⁵,¹⁰]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-5-methoxy-10-[(trimethylsilyl)oxy]-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Derivative SMILES:CC[C@]1(O)C[C@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C=O)[C@H]3[C@@](O[Si](C)(C)C)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
Derivative InChIKey:InChIKey=UGLGLTCVLOUFGM-BUQSSXLUSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_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:C46H56N4O10
Molecular Weight (Monoisotopic Mass):824.3996 Da
Derivative Type:TMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC[C@]1(O)C[C@H]2CN(CCC3=C([NH]C4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C=O)[C@H]3[C@@](O[Si](C)(C)C)(C(=O)OC)[C@H](OC(C)=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 file752 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available