2-(6-oxo-1-oxaspiro[2.5]octa-4-glucosyl)-6-hydroxy-1-benzofuran-3-one (C21H22O10)

Structural Information

Molecular Formula

SMILES

C1=CC2(C=CC1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(O2)C4C(=O)C5=C(O4)C=C(C=C5)O

InChI

InChI=1S/C21H22O10/c22-8-13-15(25)16(26)17(27)20(30-13)28-10-3-5-21(6-4-10)19(31-21)18-14(24)11-2-1-9(23)7-12(11)29-18/h1-7,10,13,15-20,22-23,25-27H,8H2/t10?,13-,15-,16+,17-,18?,19?,20-,21?/m1/s1

InChIKey

LYAYHRQWYQGYJH-AOFOMWIKSA-N

Compound name

6-hydroxy-2-[6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxaspiro[2.5]octa-4,7-dien-2-yl]-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	187.7
[M+Na]+	457.110518	196.0
[M-H]-	433.114024	197.1
[M+NH4]+	452.155123	190.9
[M+K]+	473.084458	195.7
[M+H-H2O]+	417.118560	183.0
[M+HCOO]-	479.119501	194.9
[M+CH3COO]-	493.135151	196.2
[M+Na-2H]-	455.095966	189.2
[M]+	434.12075142	193.0
[M]-	434.12184858	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.128576

187.7

[M+Na]+

457.110518

196.0

[M-H]-

433.114024

197.1

[M+NH4]+

452.155123

190.9

[M+K]+

473.084458

195.7

[M+H-H2O]+

417.118560

183.0

[M+HCOO]-

479.119501

194.9

[M+CH3COO]-

493.135151

196.2

[M+Na-2H]-

455.095966

189.2

[M]+

434.12075142

193.0

[M]-

434.12184858

193.0

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

2-(6-oxo-1-oxaspiro[2.5]octa-4-glucosyl)-6-hydroxy-1-benzofuran-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe