| SpectraBase Compound ID | IED31NWT0IM |
|---|---|
| InChI | InChI=1S/C17H22N4S.C2H4O2/c1-22-9-10-5-13-12-3-2-4-14-16(12)11(7-20-14)6-15(13)21(8-10)17(18)19;1-2(3)4/h2-4,7,10,13,15,20H,5-6,8-9H2,1H3,(H3,18,19);1H3,(H,3,4)/t10-,13-,15-;/m1./s1 |
| InChIKey | GVJYVZBIQXRBBH-BJUUEFAVSA-N |
| Mol Weight | 374.5 g/mol |
| Molecular Formula | C19H26N4O2S |
| Exact Mass | 374.177647 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3f3XiTpQ6q4 |
|---|---|
| Name | (5R,8R,10R)-8-(Methylthiomethyl)ergoline-6-carboxamidine acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 374.177647265 u |
| Formula | C19H26N4O2S |
| InChI | InChI=1S/C17H22N4S.C2H4O2/c1-22-9-10-5-13-12-3-2-4-14-16(12)11(7-20-14)6-15(13)21(8-10)17(18)19;1-2(3)4/h2-4,7,10,13,15,20H,5-6,8-9H2,1H3,(H3,18,19);1H3,(H,3,4)/t10-,13-,15-;/m1./s1 |
| InChIKey | GVJYVZBIQXRBBH-BJUUEFAVSA-N |
| Molecular Weight | 374.503 g/mol |
| SMILES | C(=O)(O)C.[C@]12(N(C[C@@](C[C@@]2(C=2C=CC=C3C2C(C1)=CN3)[H])(CSC)[H])C(=N)N)[H] |