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Ezkr7TZXpC1
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Ezkr7TZXpC1
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4-Hydroxymethylestra-1,3,5(10)-triene-17-one-3-(2,2,2-trichloroethyl) sulfate

View entire compound with spectra: 1 MS (GC)

4-Hydroxymethylestra-1,3,5(10)-triene-17-one-3-(2,2,2-trichloroethyl) sulfate
SpectraBase Compound ID Fl8YR3KnHWL
InChI InChI=1S/C21H25Cl3O6S/c1-20-9-8-14-12-4-6-18(30-31(27,28)29-11-21(22,23)24)16(10-25)13(12)2-3-15(14)17(20)5-7-19(20)26/h4,6,14-15,17,25H,2-3,5,7-11H2,1H3/t14-,15-,17+,20+/m1/s1
InChIKey ONIUSYXPLRTURH-UOSKARGWSA-N
Mol Weight 511.84 g/mol
Molecular Formula C21H25Cl3O6S
Exact Mass 510.043743 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Ezkr7TZXpC1
Name 4-Hydroxymethylestra-1,3,5(10)-triene-17-one-3-(2,2,2-trichloroethyl) sulfate
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H25Cl3O6S
InChI InChI=1S/C21H25Cl3O6S/c1-20-9-8-14-12-4-6-18(30-31(27,28)29-11-21(22,23)24)16(10-25)13(12)2-3-15(14)17(20)5-7-19(20)26/h4,6,14-15,17,25H,2-3,5,7-11H2,1H3/t14-,15-,17+,20+/m1/s1
InChIKey ONIUSYXPLRTURH-UOSKARGWSA-N
Literature Reference DOI 10.1002/cbic.200900143
Molecular Weight 511.844 g/mol
SMILES OCc1c(OS(OCC(Cl)(Cl)Cl)(=O)=O)ccc2c1CC[C@@]1([C@@]2(CC[C@@]2(C(CC[C@@]12[H])=O)C)[H])[H]
SPLASH splash10-001m-3171900000-9fd6ba7db6cc5d51e512
Source of Spectrum CBC-10-1457/SM5-7
Synonyms (8R,9S,13S,14S)-4-(hydroxymethyl)-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl (2,2,2-trichloroethyl) sulfate
Wiley ID 1786631
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