PubChemLite - 2,3-(s)-hexahydroxydiphenoyl-d-glucose (C20H18O14)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O

InChI

InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2

InChIKey

GEAGRKQCZVLNAU-UHFFFAOYSA-N

Compound name

3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione

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]+	483.07692	211.5
[M+Na]+	505.05886	212.1
[M+NH4]+	500.10346	211.0
[M+K]+	521.03280	217.8
[M-H]-	481.06236	204.3
[M+Na-2H]-	503.04431	227.3
[M]+	482.06909	208.8
[M]-	482.07019	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.07692

211.5

[M+Na]+

505.05886

212.1

[M+NH4]+

500.10346

211.0

[M+K]+

521.03280

217.8

[M-H]-

481.06236

204.3

[M+Na-2H]-

503.04431

227.3

[M]+

482.06909

208.8

[M]-

482.07019

208.8

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

2,3-(s)-hexahydroxydiphenoyl-d-glucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe