CID 454087

7penconh hept acid

Structural Information

Molecular Formula

C₁₃H₂₅NO₃

SMILES

CCCCCC(=O)NCCCCCCC(=O)O

InChI

InChI=1S/C13H25NO3/c1-2-3-6-9-12(15)14-11-8-5-4-7-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)

InChIKey

DGRUTWHIHSIVIQ-UHFFFAOYSA-N

Compound name

7-(hexanoylamino)heptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 243.18344 Da
Monoisotopic Mass: 2.6
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]+	244.19072	162.6
[M+Na]+	266.17266	165.7
[M-H]-	242.17616	160.2
[M+NH4]+	261.21726	178.9
[M+K]+	282.14660	163.8
[M+H-H2O]+	226.18070	156.3
[M+HCOO]-	288.18164	182.7
[M+CH3COO]-	302.19729	195.7
[M+Na-2H]-	264.15811	163.1
[M]+	243.18289	165.3
[M]-	243.18399	165.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.