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4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoranyl-2-[1,1,2,2,2-pentakis(fluoranyl)ethyl]-1,5-benzothiazepine

View entire compound with spectra: 1 MS (GC)

4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoranyl-2-[1,1,2,2,2-pentakis(fluoranyl)ethyl]-1,5-benzothiazepine
SpectraBase Compound ID LKA4z3cp06Y
InChI InChI=1S/C26H23F6NO4S/c1-24(2)36-21-20(34-13-14-8-4-3-5-9-14)17(35-23(21)37-24)12-16-19(27)22(25(28,29)26(30,31)32)38-18-11-7-6-10-15(18)33-16/h3-11,17,20-21,23H,12-13H2,1-2H3/t17-,20+,21-,23-/m1/s1
InChIKey VJFGXBKIMJCAKU-WJBHACNQSA-N
Mol Weight 559.52 g/mol
Molecular Formula C26H23F6NO4S
Exact Mass 559.125198 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BBsGB1ex0wP
Name 4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoranyl-2-[1,1,2,2,2-pentakis(fluoranyl)ethyl]-1,5-benzothiazepine
Alternate Name(s) 4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoro-2-(1,1,2,2,2-pentafluoroethyl)-1,5-benzothiazepine 4-[[(3aR,5R,6S,6aR)-6-benzoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoro-2-(1,1,2,2,2-pentafluoroethyl)-1,5-benzothiazepine 4-[[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-fluoro-2-(1,1,2,2,2-pentafluoroethyl)-1,5-benzothiazepine
Comments Less than 3 mono-isotopic peaks
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Formula C26H23F6NO4S
InChI InChI=1S/C26H23F6NO4S/c1-24(2)36-21-20(34-13-14-8-4-3-5-9-14)17(35-23(21)37-24)12-16-19(27)22(25(28,29)26(30,31)32)38-18-11-7-6-10-15(18)33-16/h3-11,17,20-21,23H,12-13H2,1-2H3/t17-,20+,21-,23-/m1/s1
InChIKey VJFGXBKIMJCAKU-WJBHACNQSA-N
Molecular Weight 559.523 g/mol
SMILES C1(C(C(F)(F)F)(F)F)=C(C(=Nc2c(S1)cccc2)C[C@@]1([C@@]([C@]2(OC(O[C@]2(O1)[H])(C)C)[H])(OCc1ccccc1)[H])[H])F
SPLASH splash10-03di-0009020000-70710d16d916e6e814f3
Source of Spectrum K1-2004-1450-7
Wiley ID 1560606