CID 162955331

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

Structural Information

Molecular Formula
C23H22O12
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)O
InChI
InChI=1S/C23H22O12/c1-9(24)32-8-16-18(28)20(30)21(31)23(35-16)34-14-5-3-11-17(27)15(33-22(11)19(14)29)7-10-2-4-12(25)13(26)6-10/h2-7,16,18,20-21,23,25-26,28-31H,8H2,1H3/t16-,18-,20+,21-,23-/m1/s1
InChIKey
PGXKNQZGYHXZPC-FZFRBNDOSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[[2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1111 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11838 207.8
[M+Na]+ 513.10032 212.6
[M-H]- 489.10382 212.8
[M+NH4]+ 508.14492 210.8
[M+K]+ 529.07426 213.1
[M+H-H2O]+ 473.10836 200.7
[M+HCOO]- 535.10930 215.0
[M+CH3COO]- 549.12495 232.1
[M+Na-2H]- 511.08577 203.6
[M]+ 490.11055 210.7
[M]- 490.11165 210.7
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.