CID 6426943

Kd zwitterion

Structural Information

Molecular Formula

C₁₀H₁₉N₃O₅

SMILES

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

InChI

InChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(16)13-7(10(17)18)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1

InChIKey

CIOWSLJGLSUOME-BQBZGAKWSA-N

Compound name

(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 4067
Patents: 261.13248 Da
Monoisotopic Mass: -6.6
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]+	262.13976	160.9
[M+Na]+	284.12170	162.4
[M-H]-	260.12520	156.7
[M+NH4]+	279.16630	173.8
[M+K]+	300.09564	162.4
[M+H-H2O]+	244.12974	153.9
[M+HCOO]-	306.13068	178.9
[M+CH3COO]-	320.14633	200.5
[M+Na-2H]-	282.10715	157.2
[M]+	261.13193	156.9
[M]-	261.13303	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe