CID 448879

N-carbamyl-d-valine

Structural Information

Molecular Formula

C₆H₁₂N₂O₃

SMILES

CC(C)[C@H](C(=O)O)NC(=O)N

InChI

InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

InChIKey

JDXMIYHOSFNZKO-SCSAIBSYSA-N

Compound name

(2R)-2-(carbamoylamino)-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 127
Patents: 160.0848 Da
Monoisotopic Mass: -1.6
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]+	161.09208	135.8
[M+Na]+	183.07402	140.5
[M-H]-	159.07752	134.3
[M+NH4]+	178.11862	154.6
[M+K]+	199.04796	141.1
[M+H-H2O]+	143.08206	130.4
[M+HCOO]-	205.08300	156.5
[M+CH3COO]-	219.09865	181.0
[M+Na-2H]-	181.05947	136.4
[M]+	160.08425	132.6
[M]-	160.08535	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe