| SpectraBase Compound ID | 9ijMmeTkRJ5 |
|---|---|
| InChI | InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1 |
| InChIKey | HGBLNBBNRORJKI-WCABBAIRSA-N |
| Mol Weight | 341.43 g/mol |
| Molecular Formula | C15H23N3O4S |
| Exact Mass | 341.140927 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IkucqqlDLPQ |
|---|---|
| Name | Cyclacillin in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 341.140927403 u |
| Formula | C15H23N3O4S |
| InChI | InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1 |
| InChIKey | HGBLNBBNRORJKI-WCABBAIRSA-N |
| Molecular Weight | 341.426 g/mol |
| SMILES | NC1(C(=O)N[C@@]2(C(N3[C@@]2(SC([C@@]3(C(=O)O)[H])(C)C)[H])=O)[H])CCCCC1 |