CID 508788

2-pyrrolidinecarboxamide, n-[[1-[(4-chlorophenyl)methyl]-4-piperidinyl]methyl]-1-[2-hydroxy-3-(1-methylethyl)benzoyl]-

Structural Information

Molecular Formula
C28H36ClN3O3
SMILES
CC(C)C1=C(C(=CC=C1)C(=O)N2CCCC2C(=O)NCC3CCN(CC3)CC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C28H36ClN3O3/c1-19(2)23-5-3-6-24(26(23)33)28(35)32-14-4-7-25(32)27(34)30-17-20-12-15-31(16-13-20)18-21-8-10-22(29)11-9-21/h3,5-6,8-11,19-20,25,33H,4,7,12-18H2,1-2H3,(H,30,34)
InChIKey
NAWCGIRWMLSNME-UHFFFAOYSA-N
Compound name
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(2-hydroxy-3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.2445 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.25178 222.9
[M+Na]+ 520.23372 223.8
[M-H]- 496.23722 229.9
[M+NH4]+ 515.27832 227.8
[M+K]+ 536.20766 217.0
[M+H-H2O]+ 480.24176 211.9
[M+HCOO]- 542.24270 228.9
[M+CH3COO]- 556.25835 240.5
[M+Na-2H]- 518.21917 213.9
[M]+ 497.24395 219.1
[M]- 497.24505 219.1
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

No patent data available for this compound.