PubChemLite - Chembl209251 (C32H38F2N2O5S2)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=C(C=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(25-9-14-30(33)31(34)22-25)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

HVNVMPKJCJCVHJ-GDLZYMKVSA-N

Compound name

N-[1-[(3R)-3-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl209251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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