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(All-Z)-6-(hencosa-3',6',9',12',15',18'-hexaenyl)thymoquinone
SpectraBase Compound ID 7F7zfdkvMVC
InChI InChI=1S/C31H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-27(4)30(32)25-29(26(2)3)31(28)33/h6-7,9-10,12-13,15-16,18-19,21-22,25-26H,5,8,11,14,17,20,23-24H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKey GACBXBSUHGPZAV-WSDBEMKQSA-N
Mol Weight 446.7 g/mol
Molecular Formula C31H42O2
Exact Mass 446.318481 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID APJFrUEunwv
Name (All-Z)-6-(hencosa-3',6',9',12',15',18'-hexaenyl)thymoquinone
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H42O2
InChI InChI=1S/C31H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-27(4)30(32)25-29(26(2)3)31(28)33/h6-7,9-10,12-13,15-16,18-19,21-22,25-26H,5,8,11,14,17,20,23-24H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-
InChIKey GACBXBSUHGPZAV-WSDBEMKQSA-N
Molecular Weight 446.675 g/mol
SMILES C1(=O)C(=C(C(=O)C(=C1)C(C)C)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C
SPLASH splash10-004i-6963000000-ebc04c49fe917de30e3a
Source of Spectrum CMC-4-767-3e
Synonyms 3-((3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaen-1-yl)-5-isopropyl-2-methylcyclohexa-2,5-diene-1,4-dione 3-[(3Z,6Z,9Z,12Z,15Z,18Z)-heneicosa-3,6,9,12,15,18-hexaenyl]-2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione 3-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenyl]-2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione 3-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenyl]-5-isopropyl-2-methyl-1,4-benzoquinone 3-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenyl]-2-methyl-5-propan-2-yl-cyclohexa-2,5-diene-1,4-dione
Wiley ID 1771590