CID 439430

L-erythro-3,5-diaminohexanoate

Structural Information

Molecular Formula

C₆H₁₄N₂O₂

SMILES

C[C@@H](C[C@@H](CC(=O)O)N)N

InChI

InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1

InChIKey

NGDLSXMSQYUVSJ-WHFBIAKZSA-N

Compound name

(3S,5S)-3,5-diaminohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 113
Patents: 146.10553 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]+	147.11281	134.5
[M+Na]+	169.09475	139.0
[M-H]-	145.09825	132.3
[M+NH4]+	164.13935	153.7
[M+K]+	185.06869	138.9
[M+H-H2O]+	129.10279	129.1
[M+HCOO]-	191.10373	155.1
[M+CH3COO]-	205.11938	178.9
[M+Na-2H]-	167.08020	135.2
[M]+	146.10498	130.2
[M]-	146.10608	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe