CID 9916998

Chembl212731

Structural Information

Molecular Formula
C32H39FN2O5S2
SMILES
CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=CC=C3)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C32H39FN2O5S2/c1-4-35(32(36)22-24-8-12-29(13-9-24)41(2,37)38)28-16-19-34(20-17-28)21-18-31(26-6-5-7-27(33)23-26)25-10-14-30(15-11-25)42(3,39)40/h5-15,23,28,31H,4,16-22H2,1-3H3/t31-/m1/s1
InChIKey
WBZBAOVCJATDCS-WJOKGBTCSA-N
Compound name
N-ethyl-N-[1-[(3R)-3-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.22845 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.23573 242.2
[M+Na]+ 637.21767 242.8
[M-H]- 613.22117 250.0
[M+NH4]+ 632.26227 242.3
[M+K]+ 653.19161 236.8
[M+H-H2O]+ 597.22571 230.0
[M+HCOO]- 659.22665 244.5
[M+CH3COO]- 673.24230 261.2
[M+Na-2H]- 635.20312 239.8
[M]+ 614.22790 243.5
[M]- 614.22900 243.5
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.