6-hydroxy-2-[(4-glucosyl-hydroxyphenyl)methyl]-1-benzofuran-3-one (C21H22O10)

Structural Information

Molecular Formula

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

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]+	435.128576	195.7
[M+Na]+	457.110518	200.1
[M-H]-	433.114024	200.4
[M+NH4]+	452.155123	200.9
[M+K]+	473.084458	199.7
[M+H-H2O]+	417.118560	188.9
[M+HCOO]-	479.119501	203.3
[M+CH3COO]-	493.135151	220.0
[M+Na-2H]-	455.095966	193.0
[M]+	434.12075142	195.8
[M]-	434.12184858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.128576

195.7

[M+Na]+

457.110518

200.1

[M-H]-

433.114024

200.4

[M+NH4]+

452.155123

200.9

[M+K]+

473.084458

199.7

[M+H-H2O]+

417.118560

188.9

[M+HCOO]-

479.119501

203.3

[M+CH3COO]-

493.135151

220.0

[M+Na-2H]-

455.095966

193.0

[M]+

434.12075142

195.8

[M]-

434.12184858

195.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe