CID 5246010

Schembl8723093

Structural Information

Molecular Formula

C₉H₁₈N₂O₃

SMILES

CCC(C)C(C(=O)NC(C)C(=O)O)N

InChI

InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)

InChIKey

RCFDOSNHHZGBOY-UHFFFAOYSA-N

Compound name

2-[(2-amino-3-methylpentanoyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36472
Patents: 202.13174 Da
Monoisotopic Mass: -3.1
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]+	203.139016	149.8
[M+Na]+	225.120958	153.1
[M-H]-	201.124464	147.9
[M+NH4]+	220.165563	166.9
[M+K]+	241.094898	153.6
[M+H-H2O]+	185.129000	144.0
[M+HCOO]-	247.129941	168.6
[M+CH3COO]-	261.145591	191.1
[M+Na-2H]-	223.106406	147.6
[M]+	202.13119142	147.1
[M]-	202.13228858	147.1

Literature stripe

literature stripe

Patent stripe

patents stripe