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[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-3-(2,2,2-trifluoroacetyl)oxy-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

View entire compound with spectra: 2 MS (GC)

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-3-(2,2,2-trifluoroacetyl)oxy-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SpectraBase Compound ID E5HTy3Kzxlq
InChI InChI=1S/C29H37F9O5/c1-14(4-9-22(40)43-23(27(30,31)32)28(33,34)35)18-7-8-19-17-6-5-15-12-16(42-24(41)29(36,37)38)10-11-25(15,2)20(17)13-21(39)26(18,19)3/h14-20,23H,4-13H2,1-3H3/t14-,15-,16-,17+,18-,19+,20+,25+,26-/m1/s1
InChIKey VVHWPQZATYFFCS-RBAIKAGWSA-N
Mol Weight 636.6 g/mol
Molecular Formula C29H37F9O5
Exact Mass 636.249728 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LrvzHvyqCkf
Name Hexafluoroisopropyl 3.alpha.-trifluoroacetoxy-12-oxo-5.beta.-cholan-24-oate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H37F9O5
InChI InChI=1S/C29H37F9O5/c1-14(4-9-22(40)43-23(27(30,31)32)28(33,34)35)18-7-8-19-17-6-5-15-12-16(42-24(41)29(36,37)38)10-11-25(15,2)20(17)13-21(39)26(18,19)3/h14-20,23H,4-13H2,1-3H3/t14-,15-,16-,17+,18-,19+,20+,25+,26-/m1/s1
InChIKey VVHWPQZATYFFCS-RBAIKAGWSA-N
Ionization Type EI-B
Molecular Weight 636.596 g/mol
SMILES [C@@]1(CC[C@@]2([C@]3(CC([C@@]4([C@](CC[C@]4([C@@]3(CC[C@@]2(C1)[H])[H])[H])([C@@](CCC(=O)OC(C(F)(F)F)C(F)(F)F)(C)[H])[H])C)=O)[H])C)(OC(=O)C(F)(F)F)[H]
SPLASH splash10-0a5i-7922002000-2d4a6222a1033794e51e
Source of Spectrum SRH-2022-1876-0
Wiley ID 1824248