PubChemLite - Chembl380005 (C32H39FN2O5S2)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CC[C@@H](C2=CC=C(C=C2)F)C3=CC=C(C=C3)S(=O)(=O)C)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C32H39FN2O5S2/c1-4-35(32(36)23-24-5-13-29(14-6-24)41(2,37)38)28-17-20-34(21-18-28)22-19-31(25-7-11-27(33)12-8-25)26-9-15-30(16-10-26)42(3,39)40/h5-16,28,31H,4,17-23H2,1-3H3/t31-/m0/s1

InChIKey

HEQNNPHUJZSSCR-HKBQPEDESA-N

Compound name

N-ethyl-N-[1-[(3S)-3-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)propyl]piperidin-4-yl]-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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl380005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe