For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.
Cholecalciferol  (Vitamin D3)
SpectraBase Compound ID GdezsDXJfV4
InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
InChIKey QYSXJUFSXHHAJI-YRZJJWOYSA-N
Mol Weight 384.6 g/mol
Molecular Formula C27H44O
Exact Mass 384.339216 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID DnA1hSpftxo
Name Cholecalciferol I
Classification Vitamin D3 artifact
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 384.339216036 u
Formula C27H44O
InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
InChIKey QYSXJUFSXHHAJI-YRZJJWOYSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 384.648 g/mol
Nominal Mass 384 u
Quality 948
Retention Index 3091
SMILES O[C@@]1(C\C(C(CC1)=C)=C\C=C\1[C@]2([C@@]([C@](CC2)([C@@](CCCC(C)C)(C)[H])[H])(CCC1)C)[H])[H]
SPLASH splash10-0kbe-1922000000-f315bb9ab876a9531dd5
Source of Spectrum DigiLab GmbH (C) 2024
Synonyms (1S,3Z)-4-methylidene-3-(2-((1R,3aS,4E,7aR)-7a-methyl-1-(6-methylheptan-2-yl)octahydro-4H-\rinden-4-ylidene)ethylidene)cyclohexan-1-ol
Technique GC/MS
Wiley ID DD2024_000689