CID 75855

2650-64-8

Structural Information

Molecular Formula
C13H16N2O5
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKey
JIMLDJNLXLMGLX-JTQLQIEISA-N
Compound name
(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

781
Patents

280.10593 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.113206 163.4
[M+Na]+ 303.095148 166.4
[M-H]- 279.098654 164.4
[M+NH4]+ 298.139753 176.8
[M+K]+ 319.069088 165.5
[M+H-H2O]+ 263.103190 155.8
[M+HCOO]- 325.104131 184.2
[M+CH3COO]- 339.119781 200.6
[M+Na-2H]- 301.080596 163.7
[M]+ 280.10538142 162.6
[M]- 280.10647858 162.6
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

patents stripe