CID 435949

Schembl4658535

Structural Information

Molecular Formula

C₁₁H₂₂N₂O₃

SMILES

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

InChI

InChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)

InChIKey

BCXBIONYYJCSDF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 14
References: 1956
Patents: 230.16304 Da
Monoisotopic Mass: -2.2
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]+	231.17032	159.1
[M+Na]+	253.15226	161.3
[M-H]-	229.15576	156.8
[M+NH4]+	248.19686	175.0
[M+K]+	269.12620	161.9
[M+H-H2O]+	213.16030	153.1
[M+HCOO]-	275.16124	176.2
[M+CH3COO]-	289.17689	198.1
[M+Na-2H]-	251.13771	154.6
[M]+	230.16249	156.5
[M]-	230.16359	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe