CID 20849140

22468-02-6

Structural Information

Molecular Formula

C₁₀H₂₁N₃O₃

SMILES

C(CCN)C[C@@H](C(=O)O)NC(=O)CCCN

InChI

InChI=1S/C10H21N3O3/c11-6-2-1-4-8(10(15)16)13-9(14)5-3-7-12/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/t8-/m0/s1

InChIKey

OCBQYJFUZHJRIU-QMMMGPOBSA-N

Compound name

(2S)-6-amino-2-(4-aminobutanoylamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 231.1583 Da
Monoisotopic Mass: -3.6
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]+	232.16558	156.5
[M+Na]+	254.14752	158.7
[M-H]-	230.15102	153.5
[M+NH4]+	249.19212	171.8
[M+K]+	270.12146	157.7
[M+H-H2O]+	214.15556	149.5
[M+HCOO]-	276.15650	177.2
[M+CH3COO]-	290.17215	197.0
[M+Na-2H]-	252.13297	155.5
[M]+	231.15775	153.5
[M]-	231.15885	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe