| SpectraBase Compound ID | CcjWcwv7ved |
|---|---|
| InChI | InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12?,13-,17-/m1/s1 |
| InChIKey | FUBBGQLTSCSAON-QQGYXAEISA-N |
| Mol Weight | 405.43 g/mol |
| Molecular Formula | C18H19N3O6S |
| Exact Mass | 405.099457 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 9KmsFLYC5OE |
|---|---|
| Name | Cephaloglycin in kbr |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 405.099456512 u |
| Formula | C18H19N3O6S |
| InChI | InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12?,13-,17-/m1/s1 |
| InChIKey | FUBBGQLTSCSAON-QQGYXAEISA-N |
| Molecular Weight | 405.425 g/mol |
| SMILES | N(C(C(C=1C=CC=CC1)N)=O)[C@@]1(C(N2C(C(O)=O)=C(CS[C@]12[H])COC(C)=O)=O)[H] |
| Spectrum/Structure Validation Score (Raman) | 0.976696 |