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Colecalciferol AC
SpectraBase Compound ID Ip9aMsGcz4m
InChI InChI=1S/C29H46O2/c1-20(2)9-7-10-21(3)27-16-17-28-25(11-8-18-29(27,28)6)13-12-24-14-15-26(19-22(24)4)31-23(5)30/h12-13,20-21,26-28H,4,7-11,14-19H2,1-3,5-6H3/b24-12+,25-13+
InChIKey FVFKYVQDJSUPPN-DWGHPKEWSA-N
Mol Weight 426.7 g/mol
Molecular Formula C29H46O2
Exact Mass 426.349781 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9mT9JBqQDoX
Name Colecalciferol AC
Classification Vitamin
Copyright Copyright © 2023-2024 Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 426.349780719 u
Formula C29H46O2
InChI InChI=1S/C29H46O2/c1-20(2)9-7-10-21(3)27-16-17-28-25(11-8-18-29(27,28)6)13-12-24-14-15-26(19-22(24)4)31-23(5)30/h12-13,20-21,26-28H,4,7-11,14-19H2,1-3,5-6H3/b24-12+,25-13+
InChIKey FVFKYVQDJSUPPN-DWGHPKEWSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 426.685 g/mol
SMILES CC12CCC\C(C1CCC2C(CCCC(C)C)C)=C/C=C/1C(=C)CC(CC1)OC(C)=O
SPLASH splash10-052e-4913000000-e96cd0504c6bbf433e2c
Sample Comments The MMPW Reference Handbook and associated Tables are attached to Record #1, under the Attachments tab. Refer to these references for an explanation of the Sample Preparation Procedure "Detected" abbreviations, as well as other relevant information pertaining to this database.
Source of Spectrum H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany
Technique GC/MS
Wiley ID MMPW6e_2796