CID 3083582

2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one

Structural Information

Molecular Formula
C21H20O11
SMILES
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-13-6-9(23)5-12-16(13)17(26)14(30-12)4-8-1-2-10(24)11(25)3-8/h1-6,15,18-25,27-29H,7H2/t15-,18-,19+,20-,21-/m1/s1
InChIKey
ZZERRGHHDDWLEN-CMWLGVBASA-N
Compound name
2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(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
1
Annotation Hits

0
References

8
Patents

448.10056 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10784 199.2
[M+Na]+ 471.08978 204.9
[M-H]- 447.09328 203.3
[M+NH4]+ 466.13438 203.6
[M+K]+ 487.06372 203.9
[M+H-H2O]+ 431.09782 192.5
[M+HCOO]- 493.09876 206.3
[M+CH3COO]- 507.11441 222.1
[M+Na-2H]- 469.07523 196.1
[M]+ 448.10001 199.8
[M]- 448.10111 199.8
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

patents stripe