CID 469945

Schembl15493555

Structural Information

Molecular Formula

C₁₄H₂₈N₂O₄

SMILES

CCC(C(=O)OCC)NCCNC(CC)C(=O)OCC

InChI

InChI=1S/C14H28N2O4/c1-5-11(13(17)19-7-3)15-9-10-16-12(6-2)14(18)20-8-4/h11-12,15-16H,5-10H2,1-4H3

InChIKey

FYGZLWSXOXBPIU-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[(1-ethoxy-1-oxobutan-2-yl)amino]ethylamino]butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 288.2049 Da
Monoisotopic Mass: 1.8
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]+	289.21218	174.1
[M+Na]+	311.19412	175.8
[M-H]-	287.19762	173.1
[M+NH4]+	306.23872	188.8
[M+K]+	327.16806	176.3
[M+H-H2O]+	271.20216	166.9
[M+HCOO]-	333.20310	194.7
[M+CH3COO]-	347.21875	209.5
[M+Na-2H]-	309.17957	172.4
[M]+	288.20435	178.3
[M]-	288.20545	178.3

Literature stripe

literature stripe

Patent stripe

patents stripe