CID 439925

N5-methylglutamine

Structural Information

Molecular Formula

C₆H₁₂N₂O₃

SMILES

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

InChI

InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1

InChIKey

ONXPDKGXOOORHB-BYPYZUCNSA-N

Compound name

(2S)-2-amino-5-(methylamino)-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 24
References: 5383
Patents: 160.0848 Da
Monoisotopic Mass: -3.9
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	135.3
[M+Na]+	183.07402	140.2
[M-H]-	159.07752	133.7
[M+NH4]+	178.11862	154.2
[M+K]+	199.04796	140.3
[M+H-H2O]+	143.08206	129.8
[M+HCOO]-	205.08300	157.1
[M+CH3COO]-	219.09865	180.0
[M+Na-2H]-	181.05947	137.2
[M]+	160.08425	132.8
[M]-	160.08535	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe