Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive (T3D3733)
Spectrum Details
| T3DB ID: | T3D3733 |
|---|---|
| Compound Name: | Penitrem B |
| Derivative IUPAC Name: | 18-(tert-butyldimethylsilyl)-9-[(tert-butyldimethylsilyl)oxy]-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0²,¹⁶.0⁵,¹⁵.0⁶,⁸.0⁶,¹².0¹⁷,³¹.0¹⁹,³⁰.0²²,²⁹.0²⁵,²⁸]tritriaconta-17(31),19(30),20,22(29)-tetraen-5-ol |
| Derivative SMILES: | C=C1CC2=C3C4=C(C=C2)N([Si](C)(C)C(C)(C)C)C2=C4C(OC(C)(C)C4CC1C34)C1CCC3(O)C45OC4C(O[Si](C)(C)C(C)(C)C)C(C(=C)C)OC5CCC3(C)C21C |
| Derivative InChIKey: | InChIKey=AOHCICPUAPQKPE-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 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: | C37H45NO5 |
| Molecular Weight (Monoisotopic Mass): | 583.3298 Da |
| Derivative Type: | TBDMS_2_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=C1CC2=C3C4=C(C=C2)N([Si](C)(C)C(C)(C)C)C2=C4C(OC(C)(C)C4CC1C34)C1CCC3(O)C45OC4C(O[Si](C)(C)C(C)(C)C)C(C(=C)C)OC5CCC3(C)C21C)
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