CID 12311283

Chebi:172561

Structural Information

Molecular Formula

C₁₆H₂₀O₈

SMILES

COC(=O)/C=C/C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O

InChI

InChI=1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+

InChIKey

KPYQJVYNSWDFQU-QPJJXVBHSA-N

Compound name

methyl (E)-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 340.1158 Da
Monoisotopic Mass: 0.4
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]+	341.123076	175.3
[M+Na]+	363.105018	180.2
[M-H]-	339.108524	177.1
[M+NH4]+	358.149623	184.7
[M+K]+	379.078958	178.8
[M+H-H2O]+	323.113060	168.1
[M+HCOO]-	385.114001	188.5
[M+CH3COO]-	399.129651	201.9
[M+Na-2H]-	361.090466	174.4
[M]+	340.11525142	175.6
[M]-	340.11634858	175.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe