PubChemLite - Chembl91387 (C28H33FN2O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC(CC1)C2=CC=CC=C2)C3=CC=C(C=C3)F)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H33FN2O2S/c1-30(34(32,33)28-10-6-3-7-11-28)22-26(24-12-14-27(29)15-13-24)18-21-31-19-16-25(17-20-31)23-8-4-2-5-9-23/h2-15,25-26H,16-22H2,1H3/t26-/m1/s1

InChIKey

OMIZEPOUBROQPC-AREMUKBSSA-N

Compound name

N-[(2S)-2-(4-fluorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide

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]+	481.23195	215.5
[M+Na]+	503.21389	217.0
[M-H]-	479.21739	224.2
[M+NH4]+	498.25849	220.9
[M+K]+	519.18783	210.5
[M+H-H2O]+	463.22193	202.5
[M+HCOO]-	525.22287	225.6
[M+CH3COO]-	539.23852	239.4
[M+Na-2H]-	501.19934	214.0
[M]+	480.22412	212.9
[M]-	480.22522	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.23195

215.5

[M+Na]+

503.21389

217.0

[M-H]-

479.21739

224.2

[M+NH4]+

498.25849

220.9

[M+K]+

519.18783

210.5

[M+H-H2O]+

463.22193

202.5

[M+HCOO]-

525.22287

225.6

[M+CH3COO]-

539.23852

239.4

[M+Na-2H]-

501.19934

214.0

[M]+

480.22412

212.9

[M]-

480.22522

212.9

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

Chembl91387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe