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myo-Inositol tri-n-octaneboronate
SpectraBase Compound ID rR79YPgEa5
InChI InChI=1S/C30H57B3O6/c1-4-7-10-13-16-19-22-31-34-25-26-27(36-31)29-30(39-33(38-29)24-21-18-15-12-9-6-3)28(25)37-32(35-26)23-20-17-14-11-8-5-2/h25-30H,4-24H2,1-3H3/t25-,26-,27+,28+,29-,30+/m0/s1
InChIKey PUMRAVPCXLLPDY-XBSCKGQLSA-N
Mol Weight 546.2 g/mol
Molecular Formula C30H57B3O6
Exact Mass 546.44343 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JOJvHO9HW99
Name myo-Inositol tri-n-octaneboronate
CAS Registry Number 69814-45-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C30H57B3O6
InChI InChI=1S/C30H57B3O6/c1-4-7-10-13-16-19-22-31-34-25-26-27(36-31)29-30(39-33(38-29)24-21-18-15-12-9-6-3)28(25)37-32(35-26)23-20-17-14-11-8-5-2/h25-30H,4-24H2,1-3H3/t25-,26-,27+,28+,29-,30+/m0/s1
InChIKey PUMRAVPCXLLPDY-XBSCKGQLSA-N
Molecular Weight 546.210 g/mol
SMILES [C@]12(OB(O[C@@]3([C@]([C@]4([C@@]2(OB(O4)CCCCCCCC)[H])[H])(OB(O[C@]13[H])CCCCCCCC)[H])[H])CCCCCCCC)[H]
SPLASH splash10-001m-5932400000-aafdfac56e34451726b1
Source of Spectrum W5-1989-64403-1133
Wiley ID 1405266