CID 2868100

Chembl199764

Structural Information

Molecular Formula

C₂₂H₃₀O₈

SMILES

CCOC(=O)CCC1=CC(=C(C=C1C(=O)OCC)CCC(=O)OCC)C(=O)OCC

InChI

InChI=1S/C22H30O8/c1-5-27-19(23)11-9-15-13-18(22(26)30-8-4)16(10-12-20(24)28-6-2)14-17(15)21(25)29-7-3/h13-14H,5-12H2,1-4H3

InChIKey

NTRSLKIMHCXYPU-UHFFFAOYSA-N

Compound name

diethyl 2,5-bis(3-ethoxy-3-oxopropyl)benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 422.19406 Da
Monoisotopic Mass: 3.3
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]+	423.20134	198.6
[M+Na]+	445.18328	202.7
[M-H]-	421.18678	201.2
[M+NH4]+	440.22788	208.7
[M+K]+	461.15722	202.5
[M+H-H2O]+	405.19132	190.5
[M+HCOO]-	467.19226	217.3
[M+CH3COO]-	481.20791	227.6
[M+Na-2H]-	443.16873	194.0
[M]+	422.19351	210.4
[M]-	422.19461	210.4

Literature stripe

literature stripe

Patent stripe

patents stripe