PubChemLite - A-395n (C24H34N4O2S)

Structural Information

Molecular Formula

SMILES

CN(C)[C@@H]1CN(C[C@H]1C2=CC=C(C=C2)N3CCN(CC3)S(=O)(=O)C)CC4=CC=CC=C4

InChI

InChI=1S/C24H34N4O2S/c1-25(2)24-19-26(17-20-7-5-4-6-8-20)18-23(24)21-9-11-22(12-10-21)27-13-15-28(16-14-27)31(3,29)30/h4-12,23-24H,13-19H2,1-3H3/t23-,24+/m0/s1

InChIKey

VEABDKBNQNHHCB-BJKOFHAPSA-N

Compound name

(3S,4R)-1-benzyl-N,N-dimethyl-4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrrolidin-3-amine

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]+	443.24751	208.1
[M+Na]+	465.22945	211.6
[M-H]-	441.23295	217.0
[M+NH4]+	460.27405	215.2
[M+K]+	481.20339	206.2
[M+H-H2O]+	425.23749	196.9
[M+HCOO]-	487.23843	217.3
[M+CH3COO]-	501.25408	232.7
[M+Na-2H]-	463.21490	204.1
[M]+	442.23968	206.0
[M]-	442.24078	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.24751

208.1

[M+Na]+

465.22945

211.6

[M-H]-

441.23295

217.0

[M+NH4]+

460.27405

215.2

[M+K]+

481.20339

206.2

[M+H-H2O]+

425.23749

196.9

[M+HCOO]-

487.23843

217.3

[M+CH3COO]-

501.25408

232.7

[M+Na-2H]-

463.21490

204.1

[M]+

442.23968

206.0

[M]-

442.24078

206.0

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

A-395n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe