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Cholecalciferol TMS III
SpectraBase Compound ID IW2Ahrr7rnJ
InChI InChI=1S/C30H52OSi/c1-22(2)11-9-12-24(4)28-18-19-29-25(13-10-20-30(28,29)5)15-16-26-21-27(17-14-23(26)3)31-32(6,7)8/h15-16,22,24,27-29H,3,9-14,17-21H2,1-2,4-8H3/b25-15+,26-16-/t24-,27+,28-,29+,30-/m1/s1
InChIKey GWVMYANKBNXDQN-GKMBOFBPSA-N
Mol Weight 456.8 g/mol
Molecular Formula C30H52OSi
Exact Mass 456.378743 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8IAtxiL1znc
Name Cholecalciferol TMS I
Classification Vitamin D3 side product
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 456.378742828 u
Formula C30H52OSi
InChI InChI=1S/C30H52OSi/c1-22(2)11-9-12-24(4)28-18-19-29-25(13-10-20-30(28,29)5)15-16-26-21-27(17-14-23(26)3)31-32(6,7)8/h15-16,22,24,27-29H,3,9-14,17-21H2,1-2,4-8H3/b25-15+,26-16-/t24-,27+,28-,29+,30-/m1/s1
InChIKey GWVMYANKBNXDQN-GKMBOFBPSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 456.830 g/mol
Nominal Mass 456 u
Quality 959
Retention Index 3013
SMILES [C@]12([C@](\C(=C\C=C/3C(CC[C@@](C3)(O[Si](C)(C)C)[H])=C)CCC1)(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C
SPLASH splash10-0kdi-1924000000-fddc6ec8b8241ca91b32
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms trimethyl(((1S,3Z)-4-methylidene-3-(2-((1R,3aS,4E,7aR)-7a-methyl-1-(6-methylheptan-2-yl)\roctahydro-4H-inden-4-ylidene)ethylidene)cyclohexyl)oxy)silane
Technique GC/MS
Wiley ID DD2024_000694