Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (T3D4732)
Spectrum Details
| T3DB ID: | T3D4732 |
|---|---|
| Compound Name: | Tacrolimus |
| Derivative IUPAC Name: | (1R,9S,12S,13S,14S,17R,18Z,21S,23S,24R,25S,27R)-1-hydroxy-12-[(1Z)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-14-[(trimethylsilyl)oxy]-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone |
| Derivative SMILES: | C=CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O[Si](C)(C)C)CC1=O)[C@H](C)C[C@@H]2OC |
| Derivative InChIKey: | InChIKey=CYDIZCKCLJSFQG-BDCRLZLNSA-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 |
|---|---|
| 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: | C44H69NO12 |
| Molecular Weight (Monoisotopic Mass): | 803.482 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C=CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O[Si](C)(C)C)CC1=O)[C@H](C)C[C@@H]2OC)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 743 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available