CID 5276430

(4-chlorophenyl) n-[(1s)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]carbamate

Structural Information

Molecular Formula
C32H38ClN3O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)OC3=CC=C(C=C3)Cl)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C32H38ClN3O5S/c1-3-36(31(37)23-24-9-15-29(16-10-24)42(2,39)40)27-17-20-35(21-18-27)22-19-30(25-7-5-4-6-8-25)34-32(38)41-28-13-11-26(33)12-14-28/h4-16,27,30H,3,17-23H2,1-2H3,(H,34,38)/t30-/m0/s1
InChIKey
RTMUYAACFBGXMA-PMERELPUSA-N
Compound name
(4-chlorophenyl) N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.22205 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.22933 241.8
[M+Na]+ 634.21127 241.0
[M-H]- 610.21477 251.7
[M+NH4]+ 629.25587 242.3
[M+K]+ 650.18521 236.3
[M+H-H2O]+ 594.21931 230.2
[M+HCOO]- 656.22025 247.3
[M+CH3COO]- 670.23590 262.5
[M+Na-2H]- 632.19672 238.9
[M]+ 611.22150 245.5
[M]- 611.22260 245.5
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.