CID 131751461

N5-(4-methoxybenzyl)glutamine

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₄

SMILES

COC1=CC=C(C=C1)CNC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-12(16)7-6-11(14)13(17)18/h2-5,11H,6-8,14H2,1H3,(H,15,16)(H,17,18)

InChIKey

MLNAECTVQFEWFD-UHFFFAOYSA-N

Compound name

2-amino-5-[(4-methoxyphenyl)methylamino]-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 266.12665 Da
Monoisotopic Mass: -2.3
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]+	267.133926	161.6
[M+Na]+	289.115868	165.5
[M-H]-	265.119374	162.8
[M+NH4]+	284.160473	176.0
[M+K]+	305.089808	164.0
[M+H-H2O]+	249.123910	154.2
[M+HCOO]-	311.124851	182.9
[M+CH3COO]-	325.140501	200.1
[M+Na-2H]-	287.101316	162.2
[M]+	266.12610142	161.1
[M]-	266.12719858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe