CID 6476407

[4-[(z)-[6-hydroxy-3-oxo-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzofuran-2-ylidene]methyl]-2,6-dimethoxy-phenyl] acetate

Structural Information

Molecular Formula
C25H26O13
SMILES
CC(=O)OC1=C(C=C(C=C1OC)/C=C\2/C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
InChI
InChI=1S/C25H26O13/c1-10(27)35-24-16(33-2)5-11(6-17(24)34-3)4-15-20(29)19-13(36-15)7-12(28)8-14(19)37-25-23(32)22(31)21(30)18(9-26)38-25/h4-8,18,21-23,25-26,28,30-32H,9H2,1-3H3/b15-4-/t18-,21-,22+,23-,25-/m1/s1
InChIKey
PVYAODAYNJOJCY-IFCAXCRWSA-N
Compound name
[4-[(Z)-[6-hydroxy-3-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-2-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.1373 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.14458 217.5
[M+Na]+ 557.12652 222.1
[M-H]- 533.13002 223.8
[M+NH4]+ 552.17112 219.5
[M+K]+ 573.10046 224.2
[M+H-H2O]+ 517.13456 210.0
[M+HCOO]- 579.13550 225.6
[M+CH3COO]- 593.15115 243.5
[M+Na-2H]- 555.11197 212.7
[M]+ 534.13675 224.6
[M]- 534.13785 224.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.