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

152
Patents

264.111 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.11828 161.0
[M+Na]+ 287.10022 167.4
[M+NH4]+ 282.14482 165.2
[M+K]+ 303.07416 164.9
[M-H]- 263.10372 160.2
[M+Na-2H]- 285.08567 163.2
[M]+ 264.11045 160.9
[M]- 264.11155 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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