CID 11614352

Chembl1951914

Structural Information

Molecular Formula
C31H43F2N3O5S2
SMILES
CCN(C1CCN(CC1)CC[C@H](C2CCN(CC2)S(=O)(=O)C)C3=CC(=CC(=C3)F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1
InChIKey
QOSMEMHKXNNIGG-SSEXGKCCSA-N
Compound name
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

382
Patents

639.2612 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.26848 238.9
[M+Na]+ 662.25042 244.0
[M+NH4]+ 657.29502 240.3
[M+K]+ 678.22436 237.1
[M-H]- 638.25392 239.3
[M+Na-2H]- 660.23587 242.7
[M]+ 639.26065 240.1
[M]- 639.26175 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

literature stripe

Patent stripe

patents stripe