CID 91820401

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

Structural Information

Molecular Formula
C21H22O11
SMILES
C1=CC(=CC=C1C(C2C(=O)C3=C(O2)C=C(C=C3)O)OO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)21(31-14)29-11-4-1-9(2-5-11)19(32-28)20-15(24)12-6-3-10(23)7-13(12)30-20/h1-7,14,16-23,25-28H,8H2/t14-,16-,17+,18-,19?,20?,21-/m1/s1
InChIKey
NPIHSZVTLIVPAU-FFXKVATBSA-N
Compound name
2-[hydroperoxy-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6-hydroxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

450.1162 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12348 196.9
[M+Na]+ 473.10542 200.8
[M-H]- 449.10892 201.6
[M+NH4]+ 468.15002 201.3
[M+K]+ 489.07936 201.5
[M+H-H2O]+ 433.11346 189.9
[M+HCOO]- 495.11440 204.6
[M+CH3COO]- 509.13005 222.6
[M+Na-2H]- 471.09087 194.7
[M]+ 450.11565 198.5
[M]- 450.11675 198.5
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.