| SpectraBase Compound ID | FDgex5zqjQM |
|---|---|
| InChI | InChI=1S/C27H48O3Si3/c1-27-16-15-21-20-12-11-19(28-31(2,3)4)17-23(20)25(29-32(5,6)7)18-22(21)24(27)13-14-26(27)30-33(8,9)10/h11-12,17,21-22,24-26H,13-16,18H2,1-10H3/t21-,22-,24+,25-,26+,27+/m1/s1 |
| InChIKey | FRIBZTQDVPICCL-MAJJWESKSA-N |
| Mol Weight | 504.9 g/mol |
| Molecular Formula | C27H48O3Si3 |
| Exact Mass | 504.291125 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 4DCR8owUd6 |
|---|---|
| Name | 1,3,5(10)-estratrien-3,6- beta-17-beta-triol, 3TMS |
| Alternate Name(s) | 6beta-Hydroxyestradiol-17beta, 3TMS 6beta-hydroxy-17beta-estradiol, 3TMS CHEBI:16784, 3TMS LMST02010031, 3TMS C03935, 3TMS estra-1,3,5(10)-triene-3,6beta,17beta-triol, 3TMS (6R,8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol, 3TMS (((6R,8R,9S,13S,14S,17S)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triyl)tris(oxy))tris(trimethylsilane) |
| Comments | Derivatization type: 3 TMS (mass: 504.291); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000378; Note: The molecular formula of the structure shown is C18H24O3 - which differs from the formula reported for the mass spectrum (C27H48O3Si3) |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H48O3Si3 |
| InChI | InChI=1S/C27H48O3Si3/c1-27-16-15-21-20-12-11-19(28-31(2,3)4)17-23(20)25(29-32(5,6)7)18-22(21)24(27)13-14-26(27)30-33(8,9)10/h11-12,17,21-22,24-26H,13-16,18H2,1-10H3/t21-,22-,24+,25-,26+,27+/m1/s1 |
| InChIKey | FRIBZTQDVPICCL-MAJJWESKSA-N |
| Molecular Weight | 504.933 g/mol |
| SMILES | C[C@@]12CC[C@@]3(c4ccc(cc4[C@@](C[C@]3([C@@]2(CC[C@@]1(O[Si](C)(C)C)[H])[H])[H])(O[Si](C)(C)C)[H])O[Si](C)(C)C)[H] |
| SPLASH | splash10-0059-1892100000-00405b1a0a13010de050 |
| Source of Spectrum | FM-2019-378-0 |
| Wiley ID | 1818065 |