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Ergocalciferol
SpectraBase Compound ID HSBWfnJwXW5
InChI InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey MECHNRXZTMCUDQ-RKHKHRCZSA-N
Mol Weight 396.7 g/mol
Molecular Formula C28H44O
Exact Mass 396.339216 g/mol

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

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SpectraBase Spectrum ID AfN5GP9BAC4
Name Ergocalciferol (Vitamin D2)
Source of Sample Supelco, Sigma-Aldrich Inc.
Catalog Number 47768
Lot Number LB57505
Accessory DurasamplIR II
CAS Registry Number 50-14-6
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Formula C28H44O
InChI InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey MECHNRXZTMCUDQ-RKHKHRCZSA-N
Instrument Name Bio-Rad FTS
Source of Spectrum Forensic Spectral Research
Synonyms VITAMIN D2 Cyclohexanol, 4-methylene-3-((2E)-2-((1R,3aS,7aR)-octahydro-7a-methyl-1-((1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl)-4H-inden-4-ylidene)ethylidene)-, (1S,3Z)-
Technique ATR-Neat (DuraSamplIR II) ground