CID 3050172

Compound 828-369

Structural Information

Molecular Formula
C24H31N3O3
SMILES
CCC(=O)OC1(CCN(CC1)CCNC2=CC=CC=C2C(=O)NC)C3=CC=CC=C3
InChI
InChI=1S/C24H31N3O3/c1-3-22(28)30-24(19-9-5-4-6-10-19)13-16-27(17-14-24)18-15-26-21-12-8-7-11-20(21)23(29)25-2/h4-12,26H,3,13-18H2,1-2H3,(H,25,29)
InChIKey
QHTRIMGJEXXWAM-UHFFFAOYSA-N
Compound name
[1-[2-[2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

409.23654 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.243816 200.8
[M+Na]+ 432.225758 202.0
[M-H]- 408.229264 207.3
[M+NH4]+ 427.270363 210.2
[M+K]+ 448.199698 198.0
[M+H-H2O]+ 392.233800 189.8
[M+HCOO]- 454.234741 218.4
[M+CH3COO]- 468.250391 228.4
[M+Na-2H]- 430.211206 201.8
[M]+ 409.23599142 198.0
[M]- 409.23708858 198.0
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