CID 12305001

3(2h)-benzofuranone, 2-[(3,4-dihydroxyphenyl)methylene]-6-(beta-d-glucopyranosyloxy)-7-methoxy-, (2z)-

Structural Information

Molecular Formula
C22H22O11
SMILES
COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)OC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7-
InChIKey
NXOKVARAWXQHGX-AUWJEWJLSA-N
Compound name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1162 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.123476 202.9
[M+Na]+ 485.105418 208.6
[M-H]- 461.108924 208.1
[M+NH4]+ 480.150023 207.4
[M+K]+ 501.079358 208.1
[M+H-H2O]+ 445.113460 195.9
[M+HCOO]- 507.114401 211.2
[M+CH3COO]- 521.130051 226.5
[M+Na-2H]- 483.090866 199.8
[M]+ 462.11565142 205.4
[M]- 462.11674858 205.4
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.