CID 164632

498-17-9

Structural Information

Molecular Formula

C₁₀H₂₀N₂O₄

SMILES

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

InChI

InChI=1S/C10H20N2O4/c1-3-7(9(13)14)11-5-6-12-8(4-2)10(15)16/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

LLOPSLUNSGBASE-UHFFFAOYSA-N

Compound name

2-[2-(1-carboxypropylamino)ethylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 223
Patents: 232.1423 Da
Monoisotopic Mass: -4.1
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]+	233.14958	156.1
[M+Na]+	255.13152	158.4
[M-H]-	231.13502	152.8
[M+NH4]+	250.17612	171.4
[M+K]+	271.10546	158.2
[M+H-H2O]+	215.13956	149.8
[M+HCOO]-	277.14050	174.9
[M+CH3COO]-	291.15615	194.1
[M+Na-2H]-	253.11697	155.3
[M]+	232.14175	155.0
[M]-	232.14285	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe