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Crassostreaxanthin A

View entire compound with spectra: 1 MS (GC)

Crassostreaxanthin A
SpectraBase Compound ID IZlQY7gy8Ex
InChI InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33?,35-,36?,40?/m1/s1
InChIKey KFNGKYUGHHQDEE-NIVGLBGKSA-N
Mol Weight 598.9 g/mol
Molecular Formula C40H54O4
Exact Mass 598.40221 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID J5AMgoy6zDD
Name Crassostreaxanthin A
Alternate Name(s) (3E,5E,7E,9E,11E,13E,15E)-1-[2,3-dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-3,7,12,16-tetramethyl-3,5,7,9,11,13,15-octadecaheptaen-17-yn-2-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C40H54O4
InChI InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-37-32(5)23-35(42)26-39(37,8)9)15-11-12-16-29(2)19-14-20-31(4)38(43)27-40(10)33(6)24-36(44-40)25-34(7)41/h11-20,33,35-36,42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33?,35-,36?,40?/m1/s1
InChIKey KFNGKYUGHHQDEE-NIVGLBGKSA-N
Molecular Weight 598.868 g/mol
SMILES O[C@]1(CC(C(C#C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(C(CC2(OC(CC(=O)C)CC2C)C)=O)C)C)C)C)=C(C1)C)(C)C)[H]
SPLASH splash10-01ox-7900100000-c195184a8cc80403f950
Source of Spectrum AT-33-4944-1
Wiley ID 836302