Spectrum Details
T3DB ID:T3D2969
Compound Name:Rifampin
Derivative IUPAC Name:(7S,11S,12R,13R,14S,15R,16R,17S,18S,21Z)-2,17,23,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(4-methylpiperazin-1-yl)imino]methyl}-6-oxo-15-[(trimethylsilyl)oxy]-8,30-dioxa-24-azatetracyclo[23.3.1.1⁴,⁷.0⁵,²⁸]triaconta-1,3,5(28),9,19,21,23,25(29),26-nonaen-13-yl acetate
Derivative SMILES:CO[C@H]1/C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(N=C(O)/C(C)=C\C=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(C=NN1CCN(C)CC1)=C(O)C4=C3C2=O
Derivative InChIKey:InChIKey=WWRQMDJYIOMPQN-XKSGNEFDSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_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:C43H58N4O12
Molecular Weight (Monoisotopic Mass):822.4051 Da
Derivative Type:TMS_1_3
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CO[C@H]1/C=C\O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(N=C(O)/C(C)=C\C=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(C=NN1CCN(C)CC1)=C(O)C4=C3C2=O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file747 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available