| SpectraBase Compound ID | twxCKCoNJJ |
|---|---|
| InChI | InChI=1S/C22H30N2O2S.C6H8O7/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,17H,3,11-16,18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey | OJCZPLDERGDQRJ-UHFFFAOYSA-N |
| Mol Weight | 578.68 g/mol |
| Molecular Formula | C28H38N2O9S |
| Exact Mass | 578.229802 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Fz7UxiVQ26R |
|---|---|
| Name | Sufentanil-citrate in kbr |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 578.229801977 u |
| Formula | C28H38N2O9S |
| InChI | InChI=1S/C22H30N2O2S.C6H8O7/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,17H,3,11-16,18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChIKey | OJCZPLDERGDQRJ-UHFFFAOYSA-N |
| Molecular Weight | 578.677 g/mol |
| SMILES | C(C(N(C=1C=CC=CC1)C1(CCN(CC1)CCC=1SC=CC1)COC)=O)C.OC(CC(CC(=O)O)(C(=O)O)O)=O |