PubChemLite - Chembl105987 (C29H38N2O2S2)

Structural Information

Molecular Formula

SMILES

CN(CC(CCN1CCC(CC1)CCCC2=CC=CC=C2)C3=CC=CC=C3)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C29H38N2O2S2/c1-30(35(32,33)29-16-9-23-34-29)24-28(27-14-6-3-7-15-27)19-22-31-20-17-26(18-21-31)13-8-12-25-10-4-2-5-11-25/h2-7,9-11,14-16,23,26,28H,8,12-13,17-22,24H2,1H3

InChIKey

NPGJNUNXJQWHMD-UHFFFAOYSA-N

Compound name

N-methyl-N-[2-phenyl-4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]thiophene-2-sulfonamide

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]+	511.24474	223.2
[M+Na]+	533.22668	224.2
[M-H]-	509.23018	232.9
[M+NH4]+	528.27128	230.0
[M+K]+	549.20062	217.4
[M+H-H2O]+	493.23472	213.1
[M+HCOO]-	555.23566	230.4
[M+CH3COO]-	569.25131	241.5
[M+Na-2H]-	531.21213	219.4
[M]+	510.23691	223.9
[M]-	510.23801	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.24474

223.2

[M+Na]+

533.22668

224.2

[M-H]-

509.23018

232.9

[M+NH4]+

528.27128

230.0

[M+K]+

549.20062

217.4

[M+H-H2O]+

493.23472

213.1

[M+HCOO]-

555.23566

230.4

[M+CH3COO]-

569.25131

241.5

[M+Na-2H]-

531.21213

219.4

[M]+

510.23691

223.9

[M]-

510.23801

223.9

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

Chembl105987

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe