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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13393 161.6
[M+Na]+ 289.11587 165.5
[M-H]- 265.11937 162.8
[M+NH4]+ 284.16047 176.0
[M+K]+ 305.08981 164.0
[M+H-H2O]+ 249.12391 154.2
[M+HCOO]- 311.12485 182.9
[M+CH3COO]- 325.14050 200.1
[M+Na-2H]- 287.10132 162.2
[M]+ 266.12610 161.1
[M]- 266.12720 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe