| SpectraBase Compound ID | 81FLClz820i |
|---|---|
| InChI | InChI=1S/C33H48N4O4/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-24(15-17-32(23,4)29(26)16-18-33(27,28)5)34-35-30-14-10-25(36(38)39)20-31(30)37(40)41/h10,14-15,17,20-23,26-29,35H,6-9,11-13,16,18-19H2,1-5H3/b34-24+ |
| InChIKey | OPINWGQDOQTEMA-JGRMKTMXSA-N |
| Mol Weight | 564.8 g/mol |
| Molecular Formula | C33H48N4O4 |
| Exact Mass | 564.367556 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5mZxKTYQWXY |
|---|---|
| Name | 1-Coprosten-3-one 2,4-dinitrophenylhydrazone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 564.367556038 u |
| Formula | C33H48N4O4 |
| InChI | InChI=1S/C33H48N4O4/c1-21(2)7-6-8-22(3)27-12-13-28-26-11-9-23-19-24(15-17-32(23,4)29(26)16-18-33(27,28)5)34-35-30-14-10-25(36(38)39)20-31(30)37(40)41/h10,14-15,17,20-23,26-29,35H,6-9,11-13,16,18-19H2,1-5H3/b34-24+ |
| InChIKey | OPINWGQDOQTEMA-JGRMKTMXSA-N |
| Molecular Weight | 564.771 g/mol |
| SMILES | C=1\C(CC2C(C1)(C1C(CC2)C2C(CC1)(C(CC2)C(CCCC(C)C)C)C)C)=N/NC1=C(C=C(N(=O)=O)C=C1)N(=O)=O |