| SpectraBase Compound ID | J8hd4e675cA |
|---|---|
| InChI | InChI=1S/C22H17N5O7/c1-31-9-4-10-13(17-12(9)7-2-3-8(28)11(7)21(30)33-17)14-16(29)20(34-22(14)32-10)27-6-26-19-15(27)18(23)24-5-25-19/h4-6,14,16,20,22,29H,2-3H2,1H3,(H2,23,24,25)/t14-,16-,20-,22+/m1/s1 |
| InChIKey | PXJQACCWTWYEKA-YKHKRFOZSA-N |
| Mol Weight | 463.41 g/mol |
| Molecular Formula | C22H17N5O7 |
| Exact Mass | 463.112798 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BeeDBWr81yB |
|---|---|
| Name | AFB-N7-ADENINE-ADDUCT |
| Compound Number | 7 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C22H17N5O7 |
| InChI | InChI=1S/C22H17N5O7/c1-31-9-4-10-13(17-12(9)7-2-3-8(28)11(7)21(30)33-17)14-16(29)20(34-22(14)32-10)27-6-26-19-15(27)18(23)24-5-25-19/h4-6,14,16,20,22,29H,2-3H2,1H3,(H2,23,24,25)/t14-,16-,20-,22+/m1/s1 |
| InChIKey | PXJQACCWTWYEKA-YKHKRFOZSA-N |
| Literature Reference Author | R.S.IYER,M.W.VOEHLER,T.M.HARRIS |
| Literature Reference Citation | J.AM.CHEM.SOC.,116,8863(1994) |
| Literature Reference DOI | 10.1021/ja00099a001 |
| Molecular Weight | 463.406 g/mol |
| Solvent | DMSO-D6 |
| Source File Reference | UWSI133 |