CID 54758795

3-(benzyloxycarbonyl-ethoxycarbonylmethyl-amino)-propionic acid ethyl ester

Structural Information

Molecular Formula
C17H23NO6
SMILES
CCOC(=O)CCN(CC(=O)OCC)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C17H23NO6/c1-3-22-15(19)10-11-18(12-16(20)23-4-2)17(21)24-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKey
VEPJDXJBPAPOJL-UHFFFAOYSA-N
Compound name
ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

337.15253 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.15981 180.0
[M+Na]+ 360.14175 183.1
[M-H]- 336.14525 183.8
[M+NH4]+ 355.18635 193.3
[M+K]+ 376.11569 183.8
[M+H-H2O]+ 320.14979 171.6
[M+HCOO]- 382.15073 202.4
[M+CH3COO]- 396.16638 213.3
[M+Na-2H]- 358.12720 180.1
[M]+ 337.15198 187.6
[M]- 337.15308 187.6
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