CID 4991131

Aspartylvaline

Structural Information

Molecular Formula

C₉H₁₆N₂O₅

SMILES

CC(C)C(C(=O)O)NC(=O)C(CC(=O)O)N

InChI

InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-8(14)5(10)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)

InChIKey

CPMKYMGGYUFOHS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 232.10593 Da
Monoisotopic Mass: -4.7
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]+	233.11321	153.0
[M+Na]+	255.09515	155.6
[M+NH4]+	250.13975	155.4
[M+K]+	271.06909	157.0
[M-H]-	231.09865	147.9
[M+Na-2H]-	253.08060	150.1
[M]+	232.10538	150.8
[M]-	232.10648	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe