CID 5276427

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

Structural Information

Molecular Formula
C32H38FN3O5S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)OC3=CC=C(C=C3)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C32H38FN3O5S/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
JFWDTXLZOXAQDZ-PMERELPUSA-N
Compound name
(4-fluorophenyl) 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

595.25165 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.25893 240.3
[M+Na]+ 618.24087 238.7
[M-H]- 594.24437 248.5
[M+NH4]+ 613.28547 240.1
[M+K]+ 634.21481 234.6
[M+H-H2O]+ 578.24891 226.8
[M+HCOO]- 640.24985 248.8
[M+CH3COO]- 654.26550 261.9
[M+Na-2H]- 616.22632 236.9
[M]+ 595.25110 240.1
[M]- 595.25220 240.1
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.