| SpectraBase Compound ID | GcceJnK0rVl |
|---|---|
| InChI | InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1 |
| InChIKey | DYAIAHUQIPBDIP-UJBKNGIVSA-N |
| Mol Weight | 542.56 g/mol |
| Molecular Formula | C18H18N6O8S3 |
| Exact Mass | 542.034825 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JsTvuX9b90m |
|---|---|
| Name | Cefonicid in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 542.034825078 u |
| Formula | C18H18N6O8S3 |
| InChI | InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13?,16-/m1/s1 |
| InChIKey | DYAIAHUQIPBDIP-UJBKNGIVSA-N |
| Molecular Weight | 542.556 g/mol |
| SMILES | OS(CN1N=NN=C1SCC=1CS[C@@]2([C@@](C(N2C1C(O)=O)=O)(NC(C(C1=CC=CC=C1)O)=O)[H])[H])(=O)=O |