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Ergocalciferol II
SpectraBase Compound ID BtlPuWSm61v
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-/m1/s1
InChIKey MECHNRXZTMCUDQ-AFUGNMKVSA-N
Mol Weight 396.7 g/mol
Molecular Formula C28H44O
Exact Mass 396.339216 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5WrKTqv9rwO
Name Ergocalciferol I
CAS Registry Number 50-14-6
Classification Rickets treatment
Copyright Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Exact Mass 396.339216036 u
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-/m1/s1
InChIKey MECHNRXZTMCUDQ-AFUGNMKVSA-N
Ionization Type Electron Ionization (EI)
Molecular Weight 396.659 g/mol
Nominal Mass 396 u
Quality 967
Retention Index 3136
SMILES OC1C\C(=C\C=C\2[C@]3([C@@]([C@](CC3)([C@@](\C=C\C(C(C)C)C)(C)[H])[H])(CCC2)C)[H])C(CC1)=C
SPLASH splash10-0bta-1932000000-75ac4be66fead4b68ed8
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-methylidenecyclohexan-1-ol
Technique GC/MS
Wiley ID DD2024_001320