CID 98098

Dtxsid301147250

Structural Information

Molecular Formula
C17H25NO4
SMILES
CCOC(=O)CCN(CC1=CC=CC=C1)CC(C)C(=O)OC
InChI
InChI=1S/C17H25NO4/c1-4-22-16(19)10-11-18(12-14(2)17(20)21-3)13-15-8-6-5-7-9-15/h5-9,14H,4,10-13H2,1-3H3
InChIKey
LRJQXEYJXMMPOA-UHFFFAOYSA-N
Compound name
methyl 3-[benzyl-(3-ethoxy-3-oxopropyl)amino]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

307.17834 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18562 176.2
[M+Na]+ 330.16756 179.1
[M-H]- 306.17106 179.9
[M+NH4]+ 325.21216 190.9
[M+K]+ 346.14150 179.1
[M+H-H2O]+ 290.17560 168.1
[M+HCOO]- 352.17654 197.9
[M+CH3COO]- 366.19219 211.3
[M+Na-2H]- 328.15301 176.0
[M]+ 307.17779 181.8
[M]- 307.17889 181.8
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