CID 20979874

Benzyl 2,6-dihydroxybenzoate 2-glucoside

Structural Information

Molecular Formula

C₂₀H₂₂O₉

SMILES

C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O

InChI

InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-4-7-12(22)15(13)19(26)27-10-11-5-2-1-3-6-11/h1-8,14,16-18,20-25H,9-10H2

InChIKey

GTFARABJCNHOHO-UHFFFAOYSA-N

Compound name

benzyl 2-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 406.12637 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

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]+	407.133646	191.0
[M+Na]+	429.115588	194.9
[M-H]-	405.119094	194.8
[M+NH4]+	424.160193	196.4
[M+K]+	445.089528	193.6
[M+H-H2O]+	389.123630	182.1
[M+HCOO]-	451.124571	202.5
[M+CH3COO]-	465.140221	213.6
[M+Na-2H]-	427.101036	189.5
[M]+	406.12582142	190.9
[M]-	406.12691858	190.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.