PubChemLite - Aripiprazole lauroxil (C36H51Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl

InChI

InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3

InChIKey

DDINXHAORAAYAD-UHFFFAOYSA-N

Compound name

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl dodecanoate

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]+	660.33298	263.2
[M+Na]+	682.31492	263.2
[M-H]-	658.31842	264.7
[M+NH4]+	677.35952	261.0
[M+K]+	698.28886	254.3
[M+H-H2O]+	642.32296	248.4
[M+HCOO]-	704.32390	259.9
[M+CH3COO]-	718.33955	269.2
[M+Na-2H]-	680.30037	254.3
[M]+	659.32515	268.9
[M]-	659.32625	268.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.33298

263.2

[M+Na]+

682.31492

263.2

[M-H]-

658.31842

264.7

[M+NH4]+

677.35952

261.0

[M+K]+

698.28886

254.3

[M+H-H2O]+

642.32296

248.4

[M+HCOO]-

704.32390

259.9

[M+CH3COO]-

718.33955

269.2

[M+Na-2H]-

680.30037

254.3

[M]+

659.32515

268.9

[M]-

659.32625

268.9

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

Aripiprazole lauroxil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe