| SpectraBase Compound ID | IVDUCLK3kPn |
|---|---|
| InChI | InChI=1S/C31H48N2OS/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(34-29(35)33-18-17-32-20-33)13-15-30(23,4)28(25)14-16-31(26,27)5/h9,17-18,20-22,24-28H,6-8,10-16,19H2,1-5H3/t22-,24?,25?,26-,27?,28?,30+,31-/m1/s1 |
| InChIKey | OXWLLKJGNRFOIJ-XHHFHIMFSA-N |
| Mol Weight | 496.8 g/mol |
| Molecular Formula | C31H48N2OS |
| Exact Mass | 496.348735 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9n7luPZHO4K |
|---|---|
| Name | Cholesteryl 1-thiocarbonylimidazolide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 496.348735347 u |
| Formula | C31H48N2OS |
| InChI | InChI=1S/C31H48N2OS/c1-21(2)7-6-8-22(3)26-11-12-27-25-10-9-23-19-24(34-29(35)33-18-17-32-20-33)13-15-30(23,4)28(25)14-16-31(26,27)5/h9,17-18,20-22,24-28H,6-8,10-16,19H2,1-5H3/t22-,24?,25?,26-,27?,28?,30+,31-/m1/s1 |
| InChIKey | OXWLLKJGNRFOIJ-XHHFHIMFSA-N |
| Molecular Weight | 496.798 g/mol |
| SMILES | [C@@]12(C(C3CC=C4[C@@](C3CC2)(CCC(OC(N2C=NC=C2)=S)C4)C)CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |