PubChemLite - Chembl1951904 (C37H49N3O3S)

Structural Information

Molecular Formula

SMILES

CCN(C1CCN(CC1)CCC(C2CCN(CC2)CC3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C

InChI

InChI=1S/C37H49N3O3S/c1-3-40(37(41)28-30-14-16-35(17-15-30)44(2,42)43)34-20-25-38(26-21-34)27-22-36(32-12-8-5-9-13-32)33-18-23-39(24-19-33)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3

InChIKey

QITNIAPXIUPAEO-UHFFFAOYSA-N

Compound name

N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-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]+	616.35678	247.7
[M+Na]+	638.33872	243.5
[M-H]-	614.34222	256.9
[M+NH4]+	633.38332	245.0
[M+K]+	654.31266	237.2
[M+H-H2O]+	598.34676	233.0
[M+HCOO]-	660.34770	250.8
[M+CH3COO]-	674.36335	264.7
[M+Na-2H]-	636.32417	241.8
[M]+	615.34895	242.7
[M]-	615.35005	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.35678

247.7

[M+Na]+

638.33872

243.5

[M-H]-

614.34222

256.9

[M+NH4]+

633.38332

245.0

[M+K]+

654.31266

237.2

[M+H-H2O]+

598.34676

233.0

[M+HCOO]-

660.34770

250.8

[M+CH3COO]-

674.36335

264.7

[M+Na-2H]-

636.32417

241.8

[M]+

615.34895

242.7

[M]-

615.35005

242.7

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

Chembl1951904

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe