CID 16073670

Chembl382435

Structural Information

Molecular Formula
C32H38ClFN2O5S2
SMILES
CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=CC(=C3)Cl)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C32H38ClFN2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1
InChIKey
AEKZALMFASFTNO-WJOKGBTCSA-N
Compound name
N-[1-[(3R)-3-(3-chloro-5-fluorophenyl)-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

648.18945 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.19673 245.5
[M+Na]+ 671.17867 247.4
[M-H]- 647.18217 254.1
[M+NH4]+ 666.22327 245.7
[M+K]+ 687.15261 240.8
[M+H-H2O]+ 631.18671 234.4
[M+HCOO]- 693.18765 243.7
[M+CH3COO]- 707.20330 265.5
[M+Na-2H]- 669.16412 242.7
[M]+ 648.18890 250.0
[M]- 648.19000 250.0
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.