CID 44147396

78641-40-4

Structural Information

Molecular Formula

C₁₇H₁₆O₆

SMILES

COC1=CC=C(C=C1)COC(=O)C(C2=CC=C(C=C2)O)C(=O)O

InChI

InChI=1S/C17H16O6/c1-22-14-8-2-11(3-9-14)10-23-17(21)15(16(19)20)12-4-6-13(18)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20)

InChIKey

JHALLYTYXLWETG-UHFFFAOYSA-N

Compound name

2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 316.0947 Da
Monoisotopic Mass: 2.6
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]+	317.101976	170.1
[M+Na]+	339.083918	175.4
[M-H]-	315.087424	174.1
[M+NH4]+	334.128523	182.4
[M+K]+	355.057858	173.4
[M+H-H2O]+	299.091960	162.3
[M+HCOO]-	361.092901	189.0
[M+CH3COO]-	375.108551	201.4
[M+Na-2H]-	337.069366	170.8
[M]+	316.09415142	172.5
[M]-	316.09524858	172.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe