CID 93901

Ethyl n-(3-ethoxy-3-oxopropyl)-n-(2-phenylethyl)-beta-alaninate

Structural Information

Molecular Formula
C18H27NO4
SMILES
CCOC(=O)CCN(CCC(=O)OCC)C(C)C1=CC=CC=C1
InChI
InChI=1S/C18H27NO4/c1-4-22-17(20)11-13-19(14-12-18(21)23-5-2)15(3)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3
InChIKey
JDIXBJNBDPYUOX-UHFFFAOYSA-N
Compound name
ethyl 3-[(3-ethoxy-3-oxopropyl)-(1-phenylethyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

321.194 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 180.9
[M+Na]+ 344.18322 183.4
[M-H]- 320.18672 184.4
[M+NH4]+ 339.22782 194.9
[M+K]+ 360.15716 183.1
[M+H-H2O]+ 304.19126 172.6
[M+HCOO]- 366.19220 202.2
[M+CH3COO]- 380.20785 214.2
[M+Na-2H]- 342.16867 180.1
[M]+ 321.19345 186.8
[M]- 321.19455 186.8
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