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Ergocalciferol TMS I
SpectraBase Compound ID D3eoqOT60zc
InChI InChI=1S/C31H52OSi/c1-22(2)23(3)12-13-25(5)29-18-19-30-26(11-10-20-31(29,30)6)15-16-27-21-28(17-14-24(27)4)32-33(7,8)9/h12-13,15-16,22-23,25,28-30H,4,10-11,14,17-21H2,1-3,5-9H3/b13-12+,26-15+,27-16-/t23?,25-,28?,29-,30+,31-/m1/s1
InChIKey CNWSYGKNEMIRTJ-NRIKFBKWSA-N
Mol Weight 468.8 g/mol
Molecular Formula C31H52OSi
Exact Mass 468.378743 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8a8DvYWyMPV
Name Ergocalciferol TMS III
Classification Pharmaceutical drug derivative
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 468.378742828 u
Formula C31H52OSi
InChI InChI=1S/C31H52OSi/c1-22(2)23(3)12-13-25(5)29-18-19-30-26(11-10-20-31(29,30)6)15-16-27-21-28(17-14-24(27)4)32-33(7,8)9/h12-13,15-16,22-23,25,28-30H,4,10-11,14,17-21H2,1-3,5-9H3/b13-12+,26-15+,27-16-/t23?,25-,28?,29-,30+,31-/m1/s1
InChIKey CNWSYGKNEMIRTJ-NRIKFBKWSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 468.841 g/mol
Nominal Mass 468 u
Quality 968
Retention Index 3087
SMILES [C@]12([C@@]([C@](CC2)([C@@](\C=C\C(C(C)C)C)(C)[H])[H])(CCC\C1=C\C=C\1CC(O[Si](C)(C)C)CCC1=C)C)[H]
SPLASH splash10-0ktf-1921000000-936f55bc7ca81e42ebe4
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms (((3Z)-3-(2-((1R,3aS,4E,7aR)-1-((3E)-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-\r4-ylidene)ethylidene)-4-methylidenecyclohexyl)oxy)(trimethyl)silane
Technique GC/MS
Wiley ID DD2024_001324