| SpectraBase Compound ID | 9tm9EXDhlmS |
|---|---|
| InChI | InChI=1S/C22H22N2O5S2/c25-21-17-5-3-15-1-2-16-4-6-18(24-20(16)19(15)23-17)22(26)29-10-14-31-12-8-27-7-11-30-13-9-28-21/h1-6H,7-14H2 |
| InChIKey | KYRQAHPHEYJHQP-UHFFFAOYSA-N |
| Mol Weight | 458.55 g/mol |
| Molecular Formula | C22H22N2O5S2 |
| Exact Mass | 458.097014 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F8sRwplqSsS |
|---|---|
| Name | 2,23:18,20-Dietheno-4,10,16,7,13,1,19-benzotrioxadithiadiazacyclohen eicosine-3,17-dione, 5,6,8,9,11,12,14,15-octahydro- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 458.097014159 u |
| Formula | C22H22N2O5S2 |
| InChI | InChI=1S/C22H22N2O5S2/c25-21-17-5-3-15-1-2-16-4-6-18(24-20(16)19(15)23-17)22(26)29-10-14-31-12-8-27-7-11-30-13-9-28-21/h1-6H,7-14H2 |
| InChIKey | KYRQAHPHEYJHQP-UHFFFAOYSA-N |
| Molecular Weight | 458.547 g/mol |
| SMILES | C12=NC=3C(OCCSCCOCCSCCOC(C=4N=C2C(C=CC1=CC3)=CC4)=O)=O |