CID 3065031

Sc 2657

Structural Information

Molecular Formula

C₁₉H₂₀O₅

SMILES

COC1=CC(=C(C=C1CC2=CC=CC=C2)C(=O)CCC(=O)O)OC

InChI

InChI=1S/C19H20O5/c1-23-17-12-18(24-2)15(16(20)8-9-19(21)22)11-14(17)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H,21,22)

InChIKey

UDUACPUPFFGOMC-UHFFFAOYSA-N

Compound name

4-(5-benzyl-2,4-dimethoxyphenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 328.13107 Da
Monoisotopic Mass: 2.9
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]+	329.138346	175.7
[M+Na]+	351.120288	181.9
[M-H]-	327.123794	181.0
[M+NH4]+	346.164893	188.7
[M+K]+	367.094228	179.1
[M+H-H2O]+	311.128330	167.5
[M+HCOO]-	373.129271	196.2
[M+CH3COO]-	387.144921	208.4
[M+Na-2H]-	349.105736	176.3
[M]+	328.13052142	180.4
[M]-	328.13161858	180.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe