| SpectraBase Compound ID | CxcvdsJ6D70 |
|---|---|
| InChI | InChI=1S/C27H31N3O5S.C2H2O4/c1-21(31)28-24-9-11-25(12-10-24)36(32,33)30-16-14-29(15-17-30)19-23-8-13-26(27(18-23)34-2)35-20-22-6-4-3-5-7-22;3-1(4)2(5)6/h3-13,18H,14-17,19-20H2,1-2H3,(H,28,31);(H,3,4)(H,5,6) |
| InChIKey | XEUFEOAIAYNZDY-UHFFFAOYSA-N |
| Mol Weight | 599.66 g/mol |
| Molecular Formula | C29H33N3O9S |
| Exact Mass | 599.193751 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8IY0aSGQcc7 |
|---|---|
| Name | N-(4-((4-(4-(Benzyloxy)-3-methoxybenzyl)piperazin-1-yl)sulfonyl)phenyl)acetamide oxalate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 599.193750820 u |
| Formula | C29H33N3O9S |
| InChI | InChI=1S/C27H31N3O5S.C2H2O4/c1-21(31)28-24-9-11-25(12-10-24)36(32,33)30-16-14-29(15-17-30)19-23-8-13-26(27(18-23)34-2)35-20-22-6-4-3-5-7-22;3-1(4)2(5)6/h3-13,18H,14-17,19-20H2,1-2H3,(H,28,31);(H,3,4)(H,5,6) |
| InChIKey | XEUFEOAIAYNZDY-UHFFFAOYSA-N |
| Molecular Weight | 599.655 g/mol |
| SMILES | OC(C(O)=O)=O.N(C(=O)C)C1=CC=C(S(N2CCN(CC2)CC=2C=C(OC)C(=CC2)OCC2=CC=CC=C2)(=O)=O)C=C1 |