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(E,2'S)-2'-Hydroxy-1'-[2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyloxy]-3',4'-didehydro-1',2'-dihydro-.beta.,.psi.-caroten-4-one

View entire compound with spectra: 1 MS (GC)

(E,2'S)-2'-Hydroxy-1'-[2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyloxy]-3',4'-didehydro-1',2'-dihydro-.beta.,.psi.-caroten-4-one
SpectraBase Compound ID 20h7ifoRaU7
InChI InChI=1S/C54H72O12/c1-35(20-15-16-21-36(2)23-18-26-38(4)28-30-45-40(6)46(59)32-33-53(45,11)12)22-17-24-37(3)25-19-27-39(5)29-31-48(60)54(13,14)66-52-51(64-44(10)58)50(63-43(9)57)49(62-42(8)56)47(65-52)34-61-41(7)55/h15-31,47-52,60H,32-34H2,1-14H3/b16-15+,22-17+,23-18+,25-19+,30-28+,31-29+,35-20+,36-21+,37-24+,38-26+,39-27+/t47-,48+,49-,50+,51-,52+/m1/s1
InChIKey RJDQCOSZCNXXPC-NQPWQDQGSA-N
Mol Weight 913.2 g/mol
Molecular Formula C54H72O12
Exact Mass 912.502378 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9tCSqCU3G95
Name (E,2'S)-2'-Hydroxy-1'-[2,3,4,6-tetra-O-acetyl-.beta.-D-glucopyranosyloxy]-3',4'-didehydro-1',2'-dihydro-.beta.,.psi.-caroten-4-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C54H72O12
InChI InChI=1S/C54H72O12/c1-35(20-15-16-21-36(2)23-18-26-38(4)28-30-45-40(6)46(59)32-33-53(45,11)12)22-17-24-37(3)25-19-27-39(5)29-31-48(60)54(13,14)66-52-51(64-44(10)58)50(63-43(9)57)49(62-42(8)56)47(65-52)34-61-41(7)55/h15-31,47-52,60H,32-34H2,1-14H3/b16-15+,22-17+,23-18+,25-19+,30-28+,31-29+,35-20+,36-21+,37-24+,38-26+,39-27+/t47-,48+,49-,50+,51-,52+/m1/s1
InChIKey RJDQCOSZCNXXPC-NQPWQDQGSA-N
Instrument Name Finnigan MAT 95 XL
Ionization Type EI
Literature Reference DOI 10.1021/np020125c
Molecular Weight 913.158 g/mol
SMILES O[C@@](\C=C\C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C=1C(CCC(C1C)=O)(C)C)C)C)C)C)C)(C(C)(C)O[C@@]1(O[C@@]([C@]([C@@]([C@]1(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])(COC(C)=O)[H])[H])[H]
SPLASH splash10-0006-9000000000-565ca8b0354205665791
Source of Spectrum G4-65-1343-4b
Wiley ID 1883865