CID 44421289

5'-methoxyhedyotisol a

Structural Information

Molecular Formula
C43H52O17
SMILES
COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H](CO)[C@H](C6=CC(=C(C(=C6)OC)O)OC)O)OC
InChI
InChI=1S/C43H52O17/c1-50-28-10-21(8-9-27(28)46)37(47)35(17-44)59-42-31(53-4)13-23(14-32(42)54-5)40-25-19-58-41(26(25)20-57-40)24-15-33(55-6)43(34(16-24)56-7)60-36(18-45)38(48)22-11-29(51-2)39(49)30(12-22)52-3/h8-16,25-26,35-38,40-41,44-49H,17-20H2,1-7H3/t25-,26-,35-,36-,37+,38+,40+,41+/m1/s1
InChIKey
PNQYLBUPZLUYBF-APUQJHFSSA-N
Compound name
(1S,2R)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.32043 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.32771 288.1
[M+Na]+ 863.30965 291.8
[M+NH4]+ 858.35425 290.2
[M+K]+ 879.28359 293.1
[M-H]- 839.31315 285.1
[M+Na-2H]- 861.29510 302.7
[M]+ 840.31988 288.9
[M]- 840.32098 288.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.