| SpectraBase Compound ID | 2PjIfqf3AJW |
|---|---|
| InChI | InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14+,22-13-,28-20+/t21-,23-,24+,25-,29-,34-,35+,39+,43-/m0/s1 |
| InChIKey | FZYOVNIOYYPUPY-CDGRCCKYSA-N |
| Mol Weight | 823.0 g/mol |
| Molecular Formula | C43H58N4O12 |
| Exact Mass | 822.405123 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Asthy2K8nTW |
|---|---|
| Name | Rifampicin |
| CAS Registry Number | 13292-46-1 |
| Collision Energy | 40 eV |
| Copyright | Copyright © 2012-2025 Herbert Oberacher. All Rights Reserved. |
| Exact Mass | 822.405123312 u |
| Formula | C43H58N4O12 |
| InChI | InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14+,22-13-,28-20+/t21-,23-,24+,25-,29-,34-,35+,39+,43-/m0/s1 |
| InChIKey | FZYOVNIOYYPUPY-CDGRCCKYSA-N |
| Instrument Name | QStar XL, AB Sciex |
| Ion Polarity | P |
| Ionization Type | ESI+ |
| Molecular Weight | 822.953 g/mol |
| Nominal Mass | 822 u |
| Precursor Ion | [M+H]+ |
| Precursor m/z | 823.412 |
| SMILES | O[C@]1([C@@]([C@@]([C@]([C@](\C=C\O[C@@]2(C(C=3C=4C(\C(=C\NN5CCN(CC5)C)C(=C(C4C(=C(C3O2)C)O)O)NC(\C(=C/C=C\[C@@]([C@@]([C@]1(C)[H])(O)[H])(C)[H])C)=O)=O)=O)C)(OC)[H])(C)[H])(OC(=O)C)[H])(C)[H])[H] |
| Selected Ion Charge | 1 |
| Source of Spectrum | Herbert Oberacher, Institute of Legal Medicine, Innsbruck/Austria |
| Spectrum Type | ms2 |
| Technique | Q-TOF |
| Wiley ID | MSforID_+_845.7 |