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Benzoic acid, 3,5-dichloro-2,4-dihydroxy-6-pentyl-, 4-carboxy-3-methoxy-5-pentylphenyl ester
SpectraBase Compound ID 3WhPxCTeYet
InChI InChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(33-3)18(14)24(30)31)34-25(32)19-16(11-9-7-5-2)20(26)23(29)21(27)22(19)28/h12-13,28-29H,4-11H2,1-3H3,(H,30,31)
InChIKey IDRJMRKONACJDM-UHFFFAOYSA-N
Mol Weight 513.41 g/mol
Molecular Formula C25H30Cl2O7
Exact Mass 512.136859 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID ACwvZrNf28Z
Name Benzoic acid, 3,5-dichloro-2,4-dihydroxy-6-pentyl-, 4-carboxy-3-methoxy-5-pentylphenyl ester
CAS Registry Number 64185-14-4
Comments Less than 3 mono-isotopic peaks
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Formula C25H30Cl2O7
InChI InChI=1S/C25H30Cl2O7/c1-4-6-8-10-14-12-15(13-17(33-3)18(14)24(30)31)34-25(32)19-16(11-9-7-5-2)20(26)23(29)21(27)22(19)28/h12-13,28-29H,4-11H2,1-3H3,(H,30,31)
InChIKey IDRJMRKONACJDM-UHFFFAOYSA-N
Molecular Weight 513.414 g/mol
SMILES OC(c1c(cc(OC(c2c(c(c(c(c2O)Cl)O)Cl)CCCCC)=O)cc1OC)CCCCC)=O
SPLASH splash10-001i-0900000000-0e43178e517cf49edad1
Source of Spectrum B-38-1871-6
Synonyms 4-[(3,5-Dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy]-2-methoxy-6-pentylbenzoic acid 2-amyl-4-(2-amyl-3,5-dichloro-4,6-dihydroxy-benzoyl)oxy-6-methoxy-benzoic acid 4-[(3,5-dichloro-2,4-dihydroxy-6-pentylphenyl)-oxomethoxy]-2-methoxy-6-pentylbenzoic acid 4-[3,5-bis(chloranyl)-2,4-bis(oxidanyl)-6-pentyl-phenyl]carbonyloxy-2-methoxy-6-pentyl-benzoic acid 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-methoxy-6-pentylbenzoic acid
Wiley ID 1400771