CID 9939588

Sodium phenylacetylisoglutaminate

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₄

SMILES

C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)O)C(=O)N

InChI

InChI=1S/C13H16N2O4/c14-13(19)10(6-7-12(17)18)15-11(16)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,19)(H,15,16)(H,17,18)/t10-/m0/s1

InChIKey

XBJLFHMAIQTBJX-JTQLQIEISA-N

Compound name

(4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 264.111 Da
Monoisotopic Mass: -0.9
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]+	265.118276	160.9
[M+Na]+	287.100218	164.0
[M-H]-	263.103724	161.9
[M+NH4]+	282.144823	175.0
[M+K]+	303.074158	162.4
[M+H-H2O]+	247.108260	153.6
[M+HCOO]-	309.109201	181.5
[M+CH3COO]-	323.124851	199.0
[M+Na-2H]-	285.085666	161.1
[M]+	264.11045142	158.8
[M]-	264.11154858	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe