CID 98098

Dtxsid301147250

Structural Information

Molecular Formula

C₁₇H₂₅NO₄

SMILES

CCOC(=O)CCN(CC1=CC=CC=C1)CC(C)C(=O)OC

InChI

InChI=1S/C17H25NO4/c1-4-22-16(19)10-11-18(12-14(2)17(20)21-3)13-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3

InChIKey

LRJQXEYJXMMPOA-UHFFFAOYSA-N

Compound name

methyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 307.17834 Da
Monoisotopic Mass: 2.3
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]+	308.185616	176.2
[M+Na]+	330.167558	179.1
[M-H]-	306.171064	179.9
[M+NH4]+	325.212163	190.9
[M+K]+	346.141498	179.1
[M+H-H2O]+	290.175600	168.1
[M+HCOO]-	352.176541	197.9
[M+CH3COO]-	366.192191	211.3
[M+Na-2H]-	328.153006	176.0
[M]+	307.17779142	181.8
[M]-	307.17888858	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe