CID 107573

4668-38-6

Structural Information

Molecular Formula
C14H18N2O5
SMILES
CCOC(=O)[C@H](CC(=O)N)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C14H18N2O5/c1-2-20-13(18)11(8-12(15)17)16-14(19)21-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,15,17)(H,16,19)/t11-/m0/s1
InChIKey
QWZKOFAVRZENGY-NSHDSACASA-N
Compound name
ethyl (2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

294.12158 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.128856 168.1
[M+Na]+ 317.110798 171.1
[M-H]- 293.114304 170.3
[M+NH4]+ 312.155403 181.7
[M+K]+ 333.084738 170.8
[M+H-H2O]+ 277.118840 160.1
[M+HCOO]- 339.119781 190.1
[M+CH3COO]- 353.135431 205.2
[M+Na-2H]- 315.096246 168.4
[M]+ 294.12103142 169.5
[M]- 294.12212858 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe