CID 3050171

Compound 828-363

Structural Information

Molecular Formula
C31H37N3O3
SMILES
CCC(=O)OC1(CCN(CC1)CCN(CC2=CC=CC=C2)C3=CC=CC=C3C(=O)NC)C4=CC=CC=C4
InChI
InChI=1S/C31H37N3O3/c1-3-29(35)37-31(26-14-8-5-9-15-26)18-20-33(21-19-31)22-23-34(24-25-12-6-4-7-13-25)28-17-11-10-16-27(28)30(36)32-2/h4-17H,3,18-24H2,1-2H3,(H,32,36)
InChIKey
QSVGFYUVLKRMSK-UHFFFAOYSA-N
Compound name
[1-[2-[N-benzyl-2-(methylcarbamoyl)anilino]ethyl]-4-phenylpiperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

499.28348 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.29076 225.1
[M+Na]+ 522.27270 224.2
[M-H]- 498.27620 234.8
[M+NH4]+ 517.31730 230.3
[M+K]+ 538.24664 219.9
[M+H-H2O]+ 482.28074 211.4
[M+HCOO]- 544.28168 241.7
[M+CH3COO]- 558.29733 247.8
[M+Na-2H]- 520.25815 224.1
[M]+ 499.28293 222.8
[M]- 499.28403 222.8
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