CID 102969

Einecs 221-980-8

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₄

SMILES

C1=CC=C(C=C1)COC(=O)NCCCC(C(=O)O)N

InChI

InChI=1S/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)

InChIKey

VULSXQYFUHKBAN-UHFFFAOYSA-N

Compound name

2-amino-5-(phenylmethoxycarbonylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 266.12665 Da
Monoisotopic Mass: -1.4
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	161.9
[M+Na]+	289.115868	164.9
[M-H]-	265.119374	162.8
[M+NH4]+	284.160473	176.1
[M+K]+	305.089808	163.4
[M+H-H2O]+	249.123910	154.3
[M+HCOO]-	311.124851	183.2
[M+CH3COO]-	325.140501	198.2
[M+Na-2H]-	287.101316	163.3
[M]+	266.12610142	160.9
[M]-	266.12719858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe