CID 75368785

Compound np-019329

Structural Information

Molecular Formula

C₁₉H₂₂O₈

SMILES

COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)C(=O)OC)OC)O)O

InChI

InChI=1S/C19H22O8/c1-24-15-8-11(4-6-13(15)21)18(22)17(10-20)27-14-7-5-12(19(23)26-3)9-16(14)25-2/h4-9,17-18,20-22H,10H2,1-3H3

InChIKey

OMXHMQVMAFLCRB-UHFFFAOYSA-N

Compound name

methyl 4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 378.13147 Da
Monoisotopic Mass: 1.6
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]+	379.138746	184.6
[M+Na]+	401.120688	189.4
[M-H]-	377.124194	187.4
[M+NH4]+	396.165293	194.0
[M+K]+	417.094628	188.8
[M+H-H2O]+	361.128730	176.4
[M+HCOO]-	423.129671	201.3
[M+CH3COO]-	437.145321	213.1
[M+Na-2H]-	399.106136	182.8
[M]+	378.13092142	190.3
[M]-	378.13201858	190.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.