Spectrum Details
T3DB ID:T3D4732
Compound Name:Tacrolimus
Derivative IUPAC Name:(1S,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-14-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)-1-[(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[Si](C)(C)C)(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)CC1=O)[C@H](C)C[C@@H]2OC
Derivative InChIKey:InChIKey=SCDGLTSBAKSLHC-RPILZVMUSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_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:C44H69NO12
Molecular Weight (Monoisotopic Mass):803.482 Da
Derivative Type:TMS_1_1
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[Si](C)(C)C)(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)CC1=O)[C@H](C)C[C@@H]2OC)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file743 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available