CID 12405801

38129-46-3

Structural Information

Molecular Formula
C16H23NO4
SMILES
COC(=O)CCN(CCC1=CC=CC=C1)CCC(=O)OC
InChI
InChI=1S/C16H23NO4/c1-20-15(18)9-12-17(13-10-16(19)21-2)11-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
InChIKey
COAZEEYMKFNOMN-UHFFFAOYSA-N
Compound name
methyl 3-[(3-methoxy-3-oxopropyl)-(2-phenylethyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

293.16272 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 171.4
[M+Na]+ 316.15194 175.0
[M-H]- 292.15544 175.2
[M+NH4]+ 311.19654 186.7
[M+K]+ 332.12588 174.7
[M+H-H2O]+ 276.15998 163.3
[M+HCOO]- 338.16092 194.4
[M+CH3COO]- 352.17657 207.4
[M+Na-2H]- 314.13739 172.9
[M]+ 293.16217 177.2
[M]- 293.16327 177.2
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