PubChemLite - Chembl310780 (C31H39ClN2O2S)

Structural Information

Molecular Formula

SMILES

CN(C[C@@H](CCN1CCC(CC1)CCCC2=CC=CC=C2)C3=CC(=CC=C3)Cl)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C31H39ClN2O2S/c1-33(37(35,36)31-16-6-3-7-17-31)25-29(28-14-9-15-30(32)24-28)20-23-34-21-18-27(19-22-34)13-8-12-26-10-4-2-5-11-26/h2-7,9-11,14-17,24,27,29H,8,12-13,18-23,25H2,1H3/t29-/m1/s1

InChIKey

CAKYRGCYMHIWJD-GDLZYMKVSA-N

Compound name

N-[(2S)-2-(3-chlorophenyl)-4-[4-(3-phenylpropyl)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]+	539.24935	230.5
[M+Na]+	561.23129	231.3
[M-H]-	537.23479	240.0
[M+NH4]+	556.27589	234.6
[M+K]+	577.20523	223.6
[M+H-H2O]+	521.23933	218.4
[M+HCOO]-	583.24027	236.3
[M+CH3COO]-	597.25592	248.5
[M+Na-2H]-	559.21674	227.9
[M]+	538.24152	232.3
[M]-	538.24262	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.24935

230.5

[M+Na]+

561.23129

231.3

[M-H]-

537.23479

240.0

[M+NH4]+

556.27589

234.6

[M+K]+

577.20523

223.6

[M+H-H2O]+

521.23933

218.4

[M+HCOO]-

583.24027

236.3

[M+CH3COO]-

597.25592

248.5

[M+Na-2H]-

559.21674

227.9

[M]+

538.24152

232.3

[M]-

538.24262

232.3

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

Chembl310780

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe