CID 91820476

6-hydroxy-2-[(4-glucosyl-hydroxyphenyl)methyl]-1-benzofuran-3-one

Structural Information

Molecular Formula
C21H22O10
SMILES
C1=CC(=CC=C1C(C2C(=O)C3=C(O2)C=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H22O10/c22-8-14-17(26)18(27)19(28)21(31-14)29-11-4-1-9(2-5-11)15(24)20-16(25)12-6-3-10(23)7-13(12)30-20/h1-7,14-15,17-24,26-28H,8H2/t14-,15?,17-,18+,19-,20?,21-/m1/s1
InChIKey
UVOXSNFRLNPJEB-YIHJJGCDSA-N
Compound name
6-hydroxy-2-[hydroxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

434.1213 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 195.7
[M+Na]+ 457.11052 200.1
[M-H]- 433.11402 200.4
[M+NH4]+ 452.15512 200.9
[M+K]+ 473.08446 199.7
[M+H-H2O]+ 417.11856 188.9
[M+HCOO]- 479.11950 203.3
[M+CH3COO]- 493.13515 220.0
[M+Na-2H]- 455.09597 193.0
[M]+ 434.12075 195.8
[M]- 434.12185 195.8
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.