CID 5276428

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

Structural Information

Molecular Formula
C28H36Cl3N3O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)OCC(Cl)(Cl)Cl)C(=O)CC3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C28H36Cl3N3O5S/c1-3-34(26(35)19-21-9-11-24(12-10-21)40(2,37)38)23-13-16-33(17-14-23)18-15-25(22-7-5-4-6-8-22)32-27(36)39-20-28(29,30)31/h4-12,23,25H,3,13-20H2,1-2H3,(H,32,36)/t25-/m0/s1
InChIKey
XINSQFFFLROCIV-VWLOTQADSA-N
Compound name
2,2,2-trichloroethyl 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

631.1441 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.15138 235.3
[M+Na]+ 654.13332 235.3
[M-H]- 630.13682 241.6
[M+NH4]+ 649.17792 237.2
[M+K]+ 670.10726 230.9
[M+H-H2O]+ 614.14136 227.4
[M+HCOO]- 676.14230 230.3
[M+CH3COO]- 690.15795 259.5
[M+Na-2H]- 652.11877 232.9
[M]+ 631.14355 241.7
[M]- 631.14465 241.7
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.