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5-(((2S,3R,E)-5-Iodo-3-((4-methoxybenzyl)oxy)-2-methylpent-4-en-1-yl)sulfonyl)-1-phenyl-1H-tetrazole
SpectraBase Compound ID 3NvaRW3iFYw
InChI InChI=1S/C21H23IN4O4S/c1-16(20(12-13-22)30-14-17-8-10-19(29-2)11-9-17)15-31(27,28)21-23-24-25-26(21)18-6-4-3-5-7-18/h3-13,16,20H,14-15H2,1-2H3/b13-12+/t16-,20+/m1/s1
InChIKey NGSBQKOLNLYLJJ-GMPUNJPXSA-N
Mol Weight 554.4 g/mol
Molecular Formula C21H23IN4O4S
Exact Mass 554.048471 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7PG1oBjLqPT
Name 5-(((2S,3R,E)-5-Iodo-3-((4-methoxybenzyl)oxy)-2-methylpent-4-en-1-yl)sulfonyl)-1-phenyl-1H-tetrazole
Appearance Colorless oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H23IN4O4S
InChI InChI=1S/C21H23IN4O4S/c1-16(20(12-13-22)30-14-17-8-10-19(29-2)11-9-17)15-31(27,28)21-23-24-25-26(21)18-6-4-3-5-7-18/h3-13,16,20H,14-15H2,1-2H3/b13-12+/t16-,20+/m1/s1
InChIKey NGSBQKOLNLYLJJ-GMPUNJPXSA-N
Instrument Name Finnigan MAT 8200
Ionization Type EI
Literature Reference DOI 10.1002/chem.201804988
Molecular Weight 554.403 g/mol
Optical Rotation [a]D20 = +43.1 (c = 1.1, CHCl3)
Reported Formula C21H23N4O4IS
SMILES C([C@@](C)([C@](\C=C\I)(OCc1ccc(cc1)OC)[H])[H])S(c1nnn[n]1-c1ccccc1)(=O)=O
SPLASH splash10-00di-0900000000-edde31ec63129687881d
Source of Spectrum QE-25-SM6-10
Wiley ID 1845996