Debug Info

object
{15}
_id
:
CLDtWl2utJw
spectrumID
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CLDtWl2utJw
cost
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1
specType
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131072
xnmrNucleus
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0
dbLocation
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WMSL3X:194249:1
hasStructureAssignments
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false
properties
{10}
analyticalTechnique
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MS (GC)
analyticalTechniqueLongName
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Mass Spectrum (GC)
isFullSpectrum
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false
spectralOutlier
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false
compound
{10}
lastUpdated
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1735074081058
isDeprecated
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false

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Ethyl 3.alpha.-acetoxy-12.alpha.-hydroxy-5.beta.-cholanate
SpectraBase Compound ID KsELeXthsRU
InChI InChI=1S/C28H46O5/c1-6-32-26(31)12-7-17(2)22-10-11-23-21-9-8-19-15-20(33-18(3)29)13-14-27(19,4)24(21)16-25(30)28(22,23)5/h17,19-25,30H,6-16H2,1-5H3/t17-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
InChIKey WSKKHENVDXUARA-AHSQCKJESA-N
Mol Weight 462.7 g/mol
Molecular Formula C28H46O5
Exact Mass 462.334525 g/mol
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Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CLDtWl2utJw
Name Ethyl 3.alpha.-acetoxy-12.alpha.-hydroxy-5.beta.-cholanate
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H46O5
InChI InChI=1S/C28H46O5/c1-6-32-26(31)12-7-17(2)22-10-11-23-21-9-8-19-15-20(33-18(3)29)13-14-27(19,4)24(21)16-25(30)28(22,23)5/h17,19-25,30H,6-16H2,1-5H3/t17-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
InChIKey WSKKHENVDXUARA-AHSQCKJESA-N
Molecular Weight 462.671 g/mol
SMILES O[C@@]1([C@]2([C@]([C@@]3(CC[C@]4([C@@]([C@]3(C1)[H])(CC[C@@](OC(=O)C)(C4)[H])C)[H])[H])(CC[C@@]2([C@@](CCC(=O)OCC)(C)[H])[H])[H])C)[H]
SPLASH splash10-0pbi-0085900000-7ead52f3caf0b7fd4940
Source of Spectrum G-61-1075-2
Wiley ID 749151
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