CID 895

6-(6-aminohexanamido)hexanoic acid

Structural Information

Molecular Formula

C₁₂H₂₄N₂O₃

SMILES

C(CCC(=O)NCCCCCC(=O)O)CCN

InChI

InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17)

InChIKey

IWENLYKHSZCPRD-UHFFFAOYSA-N

Compound name

6-(6-aminohexanoylamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 56
Patents: 244.1787 Da
Monoisotopic Mass: -2.1
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]+	245.18598	161.5
[M+Na]+	267.16792	164.1
[M-H]-	243.17142	158.7
[M+NH4]+	262.21252	177.1
[M+K]+	283.14186	162.2
[M+H-H2O]+	227.17596	154.8
[M+HCOO]-	289.17690	182.3
[M+CH3COO]-	303.19255	197.2
[M+Na-2H]-	265.15337	161.7
[M]+	244.17815	161.9
[M]-	244.17925	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe