Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive (T3D3097)
Spectrum Details
| T3DB ID: | T3D3097 |
|---|---|
| Compound Name: | Tubocurarine |
| Derivative IUPAC Name: | (1S,16R)-9-[(tert-butyldimethylsilyl)oxy]-21-hydroxy-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)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=CFRFZLBCGFWXFG-SZAHLOSFSA-O |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_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 |
|---|---|
| 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_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC2=C3C=C1OC1=CC(=CC=C1O)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 Description | Download | File Size |
|---|---|---|
| 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