CID 112573

Einecs 263-900-4

Structural Information

Molecular Formula

C₁₆H₂₂O₆

SMILES

CCOC(=O)CC(C1=CC=C(C=C1)C(CC(=O)OCC)O)O

InChI

InChI=1S/C16H22O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8,13-14,17-18H,3-4,9-10H2,1-2H3

InChIKey

YQKIPPOWPUMQJF-UHFFFAOYSA-N

Compound name

ethyl 3-[4-(3-ethoxy-1-hydroxy-3-oxopropyl)phenyl]-3-hydroxypropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 310.14163 Da
Monoisotopic Mass: 0.6
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]+	311.148906	172.7
[M+Na]+	333.130848	176.3
[M-H]-	309.134354	172.7
[M+NH4]+	328.175453	185.5
[M+K]+	349.104788	175.3
[M+H-H2O]+	293.138890	165.8
[M+HCOO]-	355.139831	189.6
[M+CH3COO]-	369.155481	201.4
[M+Na-2H]-	331.116296	170.7
[M]+	310.14108142	176.3
[M]-	310.14217858	176.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.