CID 16073669

Chembl212243

Structural Information

Molecular Formula
C32H38F2N2O5S2
SMILES
CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=C(C=CC(=C3)F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)21-23-5-10-27(11-6-23)42(2,38)39)26-15-18-35(19-16-26)20-17-29(30-22-25(33)9-14-31(30)34)24-7-12-28(13-8-24)43(3,40)41/h5-14,22,26,29H,4,15-21H2,1-3H3/t29-/m1/s1
InChIKey
OICWCVOOUHNWCL-GDLZYMKVSA-N
Compound name
N-[1-[(3R)-3-(2,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.219 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.22628 245.0
[M+Na]+ 655.20822 246.3
[M-H]- 631.21172 251.7
[M+NH4]+ 650.25282 244.5
[M+K]+ 671.18216 240.0
[M+H-H2O]+ 615.21626 232.0
[M+HCOO]- 677.21720 246.2
[M+CH3COO]- 691.23285 264.9
[M+Na-2H]- 653.19367 241.5
[M]+ 632.21845 245.8
[M]- 632.21955 245.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.