PubChemLite - Chembl431795 (C29H35ClN2O3S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC(CC1)C2=CC=CC=C2OC)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H35ClN2O3S/c1-31(36(33,34)27-11-4-3-5-12-27)22-25(24-9-8-10-26(30)21-24)17-20-32-18-15-23(16-19-32)28-13-6-7-14-29(28)35-2/h3-14,21,23,25H,15-20,22H2,1-2H3/t25-/m1/s1

InChIKey

HQINIQYECXZZQZ-RUZDIDTESA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperidin-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]+	527.21298	225.6
[M+Na]+	549.19492	227.8
[M-H]-	525.19842	235.9
[M+NH4]+	544.23952	230.3
[M+K]+	565.16886	221.4
[M+H-H2O]+	509.20296	213.9
[M+HCOO]-	571.20390	232.2
[M+CH3COO]-	585.21955	246.2
[M+Na-2H]-	547.18037	223.6
[M]+	526.20515	228.6
[M]-	526.20625	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.21298

225.6

[M+Na]+

549.19492

227.8

[M-H]-

525.19842

235.9

[M+NH4]+

544.23952

230.3

[M+K]+

565.16886

221.4

[M+H-H2O]+

509.20296

213.9

[M+HCOO]-

571.20390

232.2

[M+CH3COO]-

585.21955

246.2

[M+Na-2H]-

547.18037

223.6

[M]+

526.20515

228.6

[M]-

526.20625

228.6

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

Chembl431795

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe