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Ursodeoxycholic acid tris(trimethylsilyl) ester
SpectraBase Compound ID Ib4yDzTReVC
InChI InChI=1S/C33H64O4Si3/c1-23(13-16-30(34)37-40(10,11)12)26-14-15-27-31-28(18-20-33(26,27)3)32(2)19-17-25(35-38(4,5)6)21-24(32)22-29(31)36-39(7,8)9/h23-29,31H,13-22H2,1-12H3/t23-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
InChIKey TUMUEXLHVCPQOP-ZWXYOPMWSA-N
Mol Weight 609.1 g/mol
Molecular Formula C33H64O4Si3
Exact Mass 608.41124 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2oNgy4n0IN
Name Ursodeoxycholic acid tris(trimethylsilyl) ester
Source of Sample Sigma-Aldrich Cat. #U5127
CAS Registry Number 81721-37-1
Classification Sterol esters; Sterol trimethylsilyl esters
Copyright Copyright © 2016-2024  John Wiley & Sons, Inc. All Rights Reserved.
Formula C33H64O4Si3
InChI InChI=1S/C33H64O4Si3/c1-23(13-16-30(34)37-40(10,11)12)26-14-15-27-31-28(18-20-33(26,27)3)32(2)19-17-25(35-38(4,5)6)21-24(32)22-29(31)36-39(7,8)9/h23-29,31H,13-22H2,1-12H3/t23-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
InChIKey TUMUEXLHVCPQOP-ZWXYOPMWSA-N
Number of Peaks 504
RI4 3326
SMILES [C@@]1(CC[C@@]2([C@]3(CC[C@@]4([C@](CC[C@]4([C@@]3([C@](C[C@@]2(C1)[H])(O[Si](C)(C)C)[H])[H])[H])([C@@](CCC(=O)O[Si](C)(C)C)(C)[H])[H])C)[H])C)(O[Si](C)(C)C)[H]
SPLASH splash10-05di-4961110000-c9bc04cab6b90d988e27
Source of Spectrum Prof. L. Mondello (Chromaleont s.r.l./Univ. Messina, Italy)
Synonyms Cholan-24-oic acid, 3,7-bis[(trimethylsilyl)oxy]-, trimethylsilyl ester, (3a,5b,7b)-
Wiley ID LM_LIPIDS2016_314