CID 173331

Hexanoic acid, 6-[(2-ethyl-1-oxohexyl)amino]-

Structural Information

Molecular Formula

C₁₄H₂₇NO₃

SMILES

CCCCC(CC)C(=O)NCCCCCC(=O)O

InChI

InChI=1S/C14H27NO3/c1-3-5-9-12(4-2)14(18)15-11-8-6-7-10-13(16)17/h12H,3-11H2,1-2H3,(H,15,18)(H,16,17)

InChIKey

GRPDJDFTHPKLAT-UHFFFAOYSA-N

Compound name

6-(2-ethylhexanoylamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 257.1991 Da
Monoisotopic Mass: 2.9
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]+	258.206376	167.7
[M+Na]+	280.188318	170.2
[M-H]-	256.191824	165.2
[M+NH4]+	275.232923	183.4
[M+K]+	296.162258	168.6
[M+H-H2O]+	240.196360	161.4
[M+HCOO]-	302.197301	186.5
[M+CH3COO]-	316.212951	199.6
[M+Na-2H]-	278.173766	166.4
[M]+	257.19855142	170.1
[M]-	257.19964858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe