CID 136714

D,l-alanylglycylglycine

Structural Information

Molecular Formula

C₇H₁₃N₃O₄

SMILES

CC(C(=O)NCC(=O)NCC(=O)O)N

InChI

InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)

InChIKey

VGPWRRFOPXVGOH-UHFFFAOYSA-N

Compound name

2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 203.0906 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]+	204.09788	144.8
[M+Na]+	226.07982	148.4
[M-H]-	202.08332	143.1
[M+NH4]+	221.12442	161.4
[M+K]+	242.05376	148.9
[M+H-H2O]+	186.08786	138.4
[M+HCOO]-	248.08880	166.7
[M+CH3COO]-	262.10445	190.1
[M+Na-2H]-	224.06527	145.3
[M]+	203.09005	141.8
[M]-	203.09115	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe