CID 13889568

Flacourtin

Structural Information

Molecular Formula

C₂₀H₂₂O₉

SMILES

C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC(=C(C=C3)CO)O)O)O)O

InChI

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

InChIKey

YUHCIIZKQMLHKK-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[3-hydroxy-4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 406.12637 Da
Monoisotopic Mass: 0.8
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

patents stripe