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Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (T3D4017)
Spectrum Details
T3DB ID: | T3D4017 |
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Compound Name: | Vinblastine |
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]-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-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)[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=HKAKTQQAHZNFAE-BUQSSXLUSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_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 |
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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: | C46H58N4O9 |
Molecular Weight (Monoisotopic Mass): | 810.4204 Da |
Derivative Type: | TMS_1_2 |
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)[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 Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 750 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available