| SpectraBase Compound ID | K1g88NCeEVk |
|---|---|
| InChI | InChI=1S/C20H27NO4S/c1-20-11-10-16-15-7-5-14(25-26(23,24)21(2)3)12-13(15)4-6-17(16)18(20)8-9-19(20)22/h5,7,12,16-18H,4,6,8-11H2,1-3H3/t16-,17-,18+,20+/m1/s1 |
| InChIKey | XEDNQIXTLFWUAU-XSYGEPLQSA-N |
| Mol Weight | 377.5 g/mol |
| Molecular Formula | C20H27NO4S |
| Exact Mass | 377.16608 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | AKSKJ3p7ZF6 |
|---|---|
| Name | Estrone 3-O-(N,N-dimethyl)sulfamate |
| Alternate Name(s) | 17-oxoestra-1,3,5(10)-trien-3-yl dimethylsulfamate N,N-dimethylsulfamic acid[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ester N,N-dimethylsulfamic acid[(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]ester [(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]N,N-dimethylsulfamate [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]N,N-dimethylsulfamate N,N-dimethylsulfamic acid [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate [(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate |
| Comments | Less than 3 mono-isotopic peaks |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C20H27NO4S |
| InChI | InChI=1S/C20H27NO4S/c1-20-11-10-16-15-7-5-14(25-26(23,24)21(2)3)12-13(15)4-6-17(16)18(20)8-9-19(20)22/h5,7,12,16-18H,4,6,8-11H2,1-3H3/t16-,17-,18+,20+/m1/s1 |
| InChIKey | XEDNQIXTLFWUAU-XSYGEPLQSA-N |
| Molecular Weight | 377.499 g/mol |
| SMILES | c1(OS(N(C)C)(=O)=O)cc2CC[C@]3([C@@]4(CCC([C@]4(CC[C@@]3(c2cc1)[H])C)=O)[H])[H] |
| SPLASH | splash10-004i-0019000000-6e2e53969cb31eecd8f3 |
| Source of Spectrum | F2-41-1077-4 |
| Wiley ID | 1599506 |