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(3R,4R,5S)-4-Ethynyl-2-methyl-5-[N-(2,4,6-trimethylphenylsulfonyl)amono]-6-phenylhexan-3-ol
SpectraBase Compound ID 2vK1MgkQQMI
InChI InChI=1S/C24H31NO3S/c1-7-21(23(26)16(2)3)22(15-20-11-9-8-10-12-20)25-29(27,28)24-18(5)13-17(4)14-19(24)6/h1,8-14,16,21-23,25-26H,15H2,2-6H3/t21-,22+,23-/m1/s1
InChIKey ZQWWCLRGXTZCSI-XPWALMASSA-N
Mol Weight 413.58 g/mol
Molecular Formula C24H31NO3S
Exact Mass 413.202465 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID AcJGqqWtpBR
Name (3R,4R,5S)-4-Ethynyl-2-methyl-5-[N-(2,4,6-trimethylphenylsulfonyl)amono]-6-phenylhexan-3-ol
Alternate Name(s) N-[(2S,3R,4R)-3-ethynyl-4-hydroxy-5-methyl-1-phenylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide N-[(1S,2R,3R)-1-benzyl-2-ethynyl-3-hydroxy-4-methyl-pentyl]-2,4,6-trimethyl-benzenesulfonamide N-[(2S,3R,4R)-3-ethynyl-5-methyl-4-oxidanyl-1-phenyl-hexan-2-yl]-2,4,6-trimethyl-benzenesulfonamide
Comments Less than 3 mono-isotopic peaks
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Formula C24H31NO3S
InChI InChI=1S/C24H31NO3S/c1-7-21(23(26)16(2)3)22(15-20-11-9-8-10-12-20)25-29(27,28)24-18(5)13-17(4)14-19(24)6/h1,8-14,16,21-23,25-26H,15H2,2-6H3/t21-,22+,23-/m1/s1
InChIKey ZQWWCLRGXTZCSI-XPWALMASSA-N
Molecular Weight 413.576 g/mol
SMILES N(S(c1c(cc(cc1C)C)C)(=O)=O)[C@]([C@]([C@@](C(C)C)(O)[H])(C#C)[H])(Cc1ccccc1)[H]
SPLASH splash10-0udi-0090000000-5efc2164da90d56c0342
Source of Spectrum J-66-1873-15
Wiley ID 1534823