CID 10603216

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

Structural Information

Molecular Formula
C27H26O14
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(=C/C4=CC(=C(C=C4)O)O)/O3)O)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)26(38-13(3)30)23(35)27(41-20)40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-27,31-32,34-35H,10H2,1-3H3/b19-9-/t20-,23-,25-,26-,27-/m1/s1
InChIKey
AHLQXSOCSBYAFH-LVNWGQRMSA-N
Compound name
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-5-hydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.13226 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.13954 223.2
[M+Na]+ 597.12148 226.1
[M-H]- 573.12498 230.2
[M+NH4]+ 592.16608 223.5
[M+K]+ 613.09542 229.8
[M+H-H2O]+ 557.12952 215.7
[M+HCOO]- 619.13046 230.8
[M+CH3COO]- 633.14611 251.8
[M+Na-2H]- 595.10693 250.5
[M]+ 574.13171 230.9
[M]- 574.13281 230.9
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.