CID 132276590

Betaala-orn

Structural Information

Molecular Formula

C₈H₁₇N₃O₃

SMILES

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

InChI

InChI=1S/C8H17N3O3/c9-4-1-2-6(8(13)14)11-7(12)3-5-10/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1

InChIKey

BVYMCOYDWKSPFS-LURJTMIESA-N

Compound name

(2S)-5-amino-2-(3-aminopropanoylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.127 Da
Monoisotopic Mass: -4.3
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]+	204.13428	147.6
[M+Na]+	226.11622	150.7
[M-H]-	202.11972	145.0
[M+NH4]+	221.16082	164.0
[M+K]+	242.09016	150.2
[M+H-H2O]+	186.12426	141.0
[M+HCOO]-	248.12520	169.0
[M+CH3COO]-	262.14085	191.0
[M+Na-2H]-	224.10167	147.7
[M]+	203.12645	143.9
[M]-	203.12755	143.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.