| SpectraBase Compound ID | CdCJIweFVq6 |
|---|---|
| InChI | InChI=1S/C25H31ClFN3O5/c1-16(31)28-22-14-23(33-2)19(13-20(22)26)25(32)29-21-9-11-30(15-24(21)34-3)10-4-12-35-18-7-5-17(27)6-8-18/h5-8,13-14,21,24H,4,9-12,15H2,1-3H3,(H,28,31)(H,29,32) |
| InChIKey | KYTNJSVUKWJFLT-UHFFFAOYSA-N |
| Mol Weight | 507.99 g/mol |
| Molecular Formula | C25H31ClFN3O5 |
| Exact Mass | 507.193627 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GayJRawvAvD |
|---|---|
| Name | Cisapride ac P1667 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 507.193626968 u |
| Formula | C25H31ClFN3O5 |
| InChI | InChI=1S/C25H31ClFN3O5/c1-16(31)28-22-14-23(33-2)19(13-20(22)26)25(32)29-21-9-11-30(15-24(21)34-3)10-4-12-35-18-7-5-17(27)6-8-18/h5-8,13-14,21,24H,4,9-12,15H2,1-3H3,(H,28,31)(H,29,32) |
| InChIKey | KYTNJSVUKWJFLT-UHFFFAOYSA-N |
| Molecular Weight | 507.990 g/mol |
| SMILES | C1(C(NC2C(CN(CC2)CCCOC=2C=CC(=CC2)F)OC)=O)=C(C=C(C(=C1)Cl)NC(=O)C)OC |