CID 162941530

[(2r,3s,4r,5r,6s)-3-acetyloxy-6-[[2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate

Structural Information

Molecular Formula
C25H24O13
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=O)C(=CC4=CC(=C(C=C4)O)O)O3)O)O)O)OC(=O)C
InChI
InChI=1S/C25H24O13/c1-10(26)34-9-18-24(35-11(2)27)21(32)22(33)25(38-18)37-16-6-4-13-19(30)17(36-23(13)20(16)31)8-12-3-5-14(28)15(29)7-12/h3-8,18,21-22,24-25,28-29,31-33H,9H2,1-2H3/t18-,21-,22-,24-,25-/m1/s1
InChIKey
ADZWGGDYJZWMBY-LZJMAYKRSA-N
Compound name
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[[2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1217 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.12898 215.8
[M+Na]+ 555.11092 219.6
[M-H]- 531.11442 221.8
[M+NH4]+ 550.15552 217.5
[M+K]+ 571.08486 221.7
[M+H-H2O]+ 515.11896 208.5
[M+HCOO]- 577.11990 223.2
[M+CH3COO]- 591.13555 242.1
[M+Na-2H]- 553.09637 210.6
[M]+ 532.12115 221.1
[M]- 532.12225 221.1
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.