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1-kestose, 11TMS

View entire compound with spectra: 1 MS (GC)

1-kestose, 11TMS
SpectraBase Compound ID AKrsDZEl3kh
InChI InChI=1S/C51H120O16Si11/c1-68(2,3)53-34-39-42(61-72(13,14)15)45(64-75(22,23)24)46(65-76(25,26)27)49(57-39)60-51(48(67-78(31,32)33)44(63-74(19,20)21)41(59-51)36-55-70(7,8)9)37-52-50(38-56-71(10,11)12)47(66-77(28,29)30)43(62-73(16,17)18)40(58-50)35-54-69(4,5)6/h39-49H,34-38H2,1-33H3/t39-,40-,41-,42-,43-,44-,45+,46-,47+,48+,49-,50-,51+/m1/s1
InChIKey SWHJUYJGRRIDPF-DOJLZCONSA-N
Mol Weight 1298.4 g/mol
Molecular Formula C51H120O16Si11
Exact Mass 1296.60383 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID K37N3ytWNoM
Name 1-kestose, 11TMS
Alternate Name(s) 1-Kestose, 11TMS 1F-beta-D-Fructosylsucrose, 11TMS 72555_FLUKA, 11TMS C03661, 11TMS beta-D-Fruf-(2->1)-beta-D-Fruf-(2->1)-alpha-D-Glup, 11TMS DQR, 11TMS (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 11TMS (((2R,3R,4S,5R,6R)-2-(((2S,3S,4R,5R)-2-((((2R,3S,4R,5R)-3,4-bis((trimethylsilyl)oxy)-2,5-bis(((trimethylsilyl)oxy)methyl)tetrahydrofuran-2-yl)oxy)methyl)-3,4-bis((trimethylsilyl)oxy)-5-(((trimethylsilyl)oxy)methyl)tetrahydrofuran-2-yl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triyl)tris(oxy))tris(trimethylsilane)
Comments Derivatization type: 11 TMS (mass: 1296.604); CC-BY: Oliver Fiehn, University of California, Davis; MoNA-ID: FiehnLib000561; Note: The molecular formula of the structure shown is C18H32O16 - which differs from the formula reported for the mass spectrum (C51H120O16Si11)
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Formula C51H120O16Si11
InChI InChI=1S/C51H120O16Si11/c1-68(2,3)53-34-39-42(61-72(13,14)15)45(64-75(22,23)24)46(65-76(25,26)27)49(57-39)60-51(48(67-78(31,32)33)44(63-74(19,20)21)41(59-51)36-55-70(7,8)9)37-52-50(38-56-71(10,11)12)47(66-77(28,29)30)43(62-73(16,17)18)40(58-50)35-54-69(4,5)6/h39-49H,34-38H2,1-33H3/t39-,40-,41-,42-,43-,44-,45+,46-,47+,48+,49-,50-,51+/m1/s1
InChIKey SWHJUYJGRRIDPF-DOJLZCONSA-N
Molecular Weight 1298.440 g/mol
SMILES C([C@@]1([C@]([C@@]([C@]([C@](O1)(O[C@@]1(CO[C@@]2(CO[Si](C)(C)C)[C@]([C@@]([C@@](CO[Si](C)(C)C)(O2)[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])[C@]([C@@]([C@@](CO[Si](C)(C)C)(O1)[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])(O[Si](C)(C)C)[H])[H])O[Si](C)(C)C
SPLASH splash10-014i-0952000000-9946115a2f913b49d663
Source of Spectrum FM-2019-561-0
Wiley ID 1818242