CID 458492

Delta-carbethoxyaminovaleric acid

Structural Information

Molecular Formula

C₈H₁₅NO₄

SMILES

CCOC(=O)NCCCCC(=O)O

InChI

InChI=1S/C8H15NO4/c1-2-13-8(12)9-6-4-3-5-7(10)11/h2-6H2,1H3,(H,9,12)(H,10,11)

InChIKey

NEWBGBNQRXRESU-UHFFFAOYSA-N

Compound name

5-(ethoxycarbonylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 189.10011 Da
Monoisotopic Mass: 0.5
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]+	190.10739	142.4
[M+Na]+	212.08933	147.6
[M-H]-	188.09283	141.0
[M+NH4]+	207.13393	160.9
[M+K]+	228.06327	147.5
[M+H-H2O]+	172.09737	136.9
[M+HCOO]-	234.09831	164.4
[M+CH3COO]-	248.11396	182.0
[M+Na-2H]-	210.07478	145.6
[M]+	189.09956	144.6
[M]-	189.10066	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe