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[(1S,3S)-1-allyl-3-(4-nitrobenzoyl)oxy-hex-5-enyl] 4-nitrobenzoate
SpectraBase Compound ID G9CagZVXeHa
InChI InChI=1S/C23H22N2O8/c1-3-5-20(32-22(26)16-7-11-18(12-8-16)24(28)29)15-21(6-4-2)33-23(27)17-9-13-19(14-10-17)25(30)31/h3-4,7-14,20-21H,1-2,5-6,15H2/t20-,21-/m0/s1
InChIKey VGUWLCCZBOLDRW-SFTDATJTSA-N
Mol Weight 454.44 g/mol
Molecular Formula C23H22N2O8
Exact Mass 454.137616 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID G1O9KwGIxwI
Name [(1S,3S)-1-allyl-3-(4-nitrobenzoyl)oxy-hex-5-enyl] 4-nitrobenzoate
Appearance Off-white solid
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Exact Mass 454.137615668 u
Formula C23H22N2O8
InChI InChI=1S/C23H22N2O8/c1-3-5-20(32-22(26)16-7-11-18(12-8-16)24(28)29)15-21(6-4-2)33-23(27)17-9-13-19(14-10-17)25(30)31/h3-4,7-14,20-21H,1-2,5-6,15H2/t20-,21-/m0/s1
InChIKey VGUWLCCZBOLDRW-SFTDATJTSA-N
Instrument Name Finnigan MAT 8200
Ionization Type EI
Literature Reference DOI 10.1002/chem.201501491
Molecular Weight 454.435 g/mol
Quality 84
Reported Formula C23H22N2O8
SMILES C1=C(C=CC(=C1)C(O[C@](C[C@](CC=C)(OC(C1=CC=C(C=C1)[N+]([O-])=O)=O)[H])(CC=C)[H])=O)[N+]([O-])=O
SPLASH splash10-0udi-0900000000-5863aff1c8ba6e4bc473
Source of Spectrum QE-21-SM20-10a (DOI: 10.1002/chem.201501491)
Wiley ID 1906718