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(1RS,2SR,3RS,6RS,7SR)-7-[(1'SR)-1'-Benzoyloxy-3'-(3'',4'',5''-trimethoxyphenyl)propyl]-7-bromobicyclo[4.1.0]heptane-2,3-diol

View entire compound with spectra: 2 MS (GC)

(1RS,2SR,3RS,6RS,7SR)-7-[(1'SR)-1'-Benzoyloxy-3'-(3'',4'',5''-trimethoxyphenyl)propyl]-7-bromobicyclo[4.1.0]heptane-2,3-diol
SpectraBase Compound ID 74QJaqcN7By
InChI InChI=1S/C26H31BrO7/c1-31-19-13-15(14-20(32-2)24(19)33-3)9-12-21(34-25(30)16-7-5-4-6-8-16)26(27)17-10-11-18(28)23(29)22(17)26/h4-8,13-14,17-18,21-23,28-29H,9-12H2,1-3H3
InChIKey LBWKTWRWTUAMFL-UHFFFAOYSA-N
Mol Weight 535.43 g/mol
Molecular Formula C26H31BrO7
Exact Mass 534.125316 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID F3dmYVOq2EW
Name (1RS,2SR,3RS,6RS,7SR)-7-[(1'SR)-1'-Benzoyloxy-3'-(3'',4'',5''-trimethoxyphenyl)propyl]-7-bromobicyclo[4.1.0]heptane-2,3-diol
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H31BrO7
InChI InChI=1S/C26H31BrO7/c1-31-19-13-15(14-20(32-2)24(19)33-3)9-12-21(34-25(30)16-7-5-4-6-8-16)26(27)17-10-11-18(28)23(29)22(17)26/h4-8,13-14,17-18,21-23,28-29H,9-12H2,1-3H3
InChIKey LBWKTWRWTUAMFL-UHFFFAOYSA-N
Molecular Weight 535.431 g/mol
SMILES OC1CCC2C(C2C1O)(C(OC(=O)c1ccccc1)CCc1cc(OC)c(c(c1)OC)OC)Br
SPLASH splash10-001i-0900000000-d64b4e28c5d975634446
Source of Spectrum KC-0-2825-21
Synonyms (1RS,2SR,3RS,6RS,7SR)-7-[(1'RS)-1'-Benzoyloxy-3'-(3'',4'',5''-trimethoxyphenyl)propyl]-7-bromobicyclo[4.1.0]heptane-2,3-diol
Wiley ID 780061