CID 2724140

Schembl14660352

Structural Information

Molecular Formula
C18H27NO4
SMILES
CCOC(=O)CCN(CCC1=CC=CC=C1)CCC(=O)OCC
InChI
InChI=1S/C18H27NO4/c1-3-22-17(20)11-14-19(15-12-18(21)23-4-2)13-10-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3
InChIKey
NSGQKWOLICRDEV-UHFFFAOYSA-N
Compound name
ethyl 3-[(3-ethoxy-3-oxopropyl)-(2-phenylethyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

321.194 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.201276 180.7
[M+Na]+ 344.183218 183.4
[M-H]- 320.186724 184.1
[M+NH4]+ 339.227823 194.8
[M+K]+ 360.157158 182.6
[M+H-H2O]+ 304.191260 172.2
[M+HCOO]- 366.192201 203.0
[M+CH3COO]- 380.207851 213.3
[M+Na-2H]- 342.168666 181.1
[M]+ 321.19345142 187.3
[M]- 321.19454858 187.3
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