CID 7021783

Z-asp-ome

Structural Information

Molecular Formula
C13H15NO6
SMILES
COC(=O)[C@H](CC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C13H15NO6/c1-19-12(17)10(7-11(15)16)14-13(18)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)/t10-/m0/s1
InChIKey
MFFFBNAPQRDRQW-JTQLQIEISA-N
Compound name
(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

281.08994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09722 162.3
[M+Na]+ 304.07916 169.4
[M+NH4]+ 299.12376 166.0
[M+K]+ 320.05310 167.4
[M-H]- 280.08266 160.4
[M+Na-2H]- 302.06461 164.5
[M]+ 281.08939 162.0
[M]- 281.09049 162.0
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