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4a(S),4b(R),5(R),5b(S),9a(R),10a(S),11a(R)-Benzoic acid, 2-iodo-7,7-dimethyl-1,4,4a,5,5a,9a,10a,11a-decahydro-6,8,10,11-tetraoxabenzo[b]fluoren-5-yl ester

View entire compound with spectra: 1 MS (GC)

4a(S),4b(R),5(R),5b(S),9a(R),10a(S),11a(R)-Benzoic acid, 2-iodo-7,7-dimethyl-1,4,4a,5,5a,9a,10a,11a-decahydro-6,8,10,11-tetraoxabenzo[b]fluoren-5-yl ester
SpectraBase Compound ID 7zbBjwC8zkq
InChI InChI=1S/C22H25IO6/c1-22(2)25-11-16-18(29-22)19(28-20(24)12-6-4-3-5-7-12)17-14-9-8-13(23)10-15(14)26-21(17)27-16/h3-8,14-19,21H,9-11H2,1-2H3/t14-,15-,16-,17-,18-,19-,21+/m1/s1
InChIKey UVBSXACSXAOQLM-KVEAKOOHSA-N
Mol Weight 512.34 g/mol
Molecular Formula C22H25IO6
Exact Mass 512.069584 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BUrM9Lm2PYj
Name 4a(S),4b(R),5(R),5b(S),9a(R),10a(S),11a(R)-Benzoic acid, 2-iodo-7,7-dimethyl-1,4,4a,5,5a,9a,10a,11a-decahydro-6,8,10,11-tetraoxabenzo[b]fluoren-5-yl ester
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H25IO6
InChI InChI=1S/C22H25IO6/c1-22(2)25-11-16-18(29-22)19(28-20(24)12-6-4-3-5-7-12)17-14-9-8-13(23)10-15(14)26-21(17)27-16/h3-8,14-19,21H,9-11H2,1-2H3/t14-,15-,16-,17-,18-,19-,21+/m1/s1
InChIKey UVBSXACSXAOQLM-KVEAKOOHSA-N
Molecular Weight 512.340 g/mol
SMILES [C@@]12([C@@](O[C@]3([C@]2(CC=C(I)C3)[H])[H])(O[C@]2([C@]([C@@]1(OC(=O)c1ccccc1)[H])(OC(OC2)(C)C)[H])[H])[H])[H]
SPLASH splash10-0a4i-0900000000-e26d5d70b6c337ffe9b1
Source of Spectrum F-53-8417-(R)G2a
Synonyms Benzoic acid (3S,4R,4bR,5R,5aS,9aR,10aS)-2-iodo-7,7-dimethyl-1,4,4a,4b,5,5a,9,9a,10a,11a-decahydro-6,8,10,11-tetraoxa-benzo[b]fluoren-5-yl ester
Wiley ID 802612