Spectrum Details
T3DB ID:T3D3097
Compound Name:Tubocurarine
Derivative IUPAC Name:(1S,16R)-9,21-bis[(tert-butyldimethylsilyl)oxy]-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2³,⁶.1⁸,¹².1¹⁸,²².0²⁷,³¹.0¹⁶,³⁴]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaen-15-ium
Derivative SMILES:COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)C[C@@H]1C4=C(C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C4OC4=CC=C(C=C4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
Derivative InChIKey:InChIKey=GDGPNHFMDGNDSB-ZESVVUHVSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_2_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:C37H41N2O6
Molecular Weight (Monoisotopic Mass):609.2959 Da
Derivative Type:TBDMS_2_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC2=C3C=C1OC1=CC(=CC=C1O[Si](C)(C)C(C)(C)C)C[C@@H]1C4=C(C=C(OC)C(O[Si](C)(C)C(C)(C)C)=C4OC4=CC=C(C=C4)C[C@@H]3N(C)CC2)CC[N+]1(C)C)
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