CID 5276421

1-benzoyl-n-[(1s)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]piperidine-4-carboxamide

Structural Information

Molecular Formula
C38H48N4O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)C(=O)C4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C38H48N4O5S/c1-3-42(36(43)28-29-14-16-34(17-15-29)48(2,46)47)33-20-23-40(24-21-33)25-22-35(30-10-6-4-7-11-30)39-37(44)31-18-26-41(27-19-31)38(45)32-12-8-5-9-13-32/h4-17,31,33,35H,3,18-28H2,1-2H3,(H,39,44)/t35-/m0/s1
InChIKey
LXUZJIDEJGEASL-DHUJRADRSA-N
Compound name
1-benzoyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.33453 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.34181 253.1
[M+Na]+ 695.32375 246.7
[M-H]- 671.32725 262.1
[M+NH4]+ 690.36835 247.3
[M+K]+ 711.29769 242.8
[M+H-H2O]+ 655.33179 239.2
[M+HCOO]- 717.33273 255.7
[M+CH3COO]- 731.34838 276.1
[M+Na-2H]- 693.30920 247.9
[M]+ 672.33398 248.3
[M]- 672.33508 248.3
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.