CID 3047740

(2z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one

Structural Information

Molecular Formula
C22H22O11
SMILES
COC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](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/t15-,17-,18+,19-,22-/m1/s1
InChIKey
NXOKVARAWXQHGX-DRASZATQSA-N
Compound name
2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
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]+ 463.12348 202.9
[M+Na]+ 485.10542 208.6
[M-H]- 461.10892 208.1
[M+NH4]+ 480.15002 207.4
[M+K]+ 501.07936 208.1
[M+H-H2O]+ 445.11346 195.9
[M+HCOO]- 507.11440 211.2
[M+CH3COO]- 521.13005 226.5
[M+Na-2H]- 483.09087 199.8
[M]+ 462.11565 205.4
[M]- 462.11675 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.