CID 468285

Phenethyl 6-galloylglucoside

Structural Information

Molecular Formula

C₂₁H₂₄O₁₀

SMILES

C1=CC=C(C=C1)CCOC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O

InChI

InChI=1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2

InChIKey

ZMYPTBCSUJAIQL-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 436.13693 Da
Monoisotopic Mass: 0.5
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]+	437.144206	198.0
[M+Na]+	459.126148	201.3
[M-H]-	435.129654	200.5
[M+NH4]+	454.170753	201.5
[M+K]+	475.100088	200.3
[M+H-H2O]+	419.134190	188.9
[M+HCOO]-	481.135131	207.6
[M+CH3COO]-	495.150781	218.8
[M+Na-2H]-	457.111596	195.1
[M]+	436.13638142	198.3
[M]-	436.13747858	198.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.