2-[hydroperoxy-(4-glucosyl-hydroxyphenyl)methyl]-6-hydroxy-1-benzofuran-3-one (C21H22O11)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	451.123476	196.9
[M+Na]+	473.105418	200.8
[M-H]-	449.108924	201.6
[M+NH4]+	468.150023	201.3
[M+K]+	489.079358	201.5
[M+H-H2O]+	433.113460	189.9
[M+HCOO]-	495.114401	204.6
[M+CH3COO]-	509.130051	222.6
[M+Na-2H]-	471.090866	194.7
[M]+	450.11565142	198.5
[M]-	450.11674858	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.123476

196.9

[M+Na]+

473.105418

200.8

[M-H]-

449.108924

201.6

[M+NH4]+

468.150023

201.3

[M+K]+

489.079358

201.5

[M+H-H2O]+

433.113460

189.9

[M+HCOO]-

495.114401

204.6

[M+CH3COO]-

509.130051

222.6

[M+Na-2H]-

471.090866

194.7

[M]+

450.11565142

198.5

[M]-

450.11674858

198.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe