CID 101210979

Aripiprazole dimer

Structural Information

Molecular Formula
C48H56Cl4N6O4
SMILES
CC(C1=C(C(=C(C=C1)N2CCN(CC2)CCCCOC3=CC4=C(CCC(=O)N4)C=C3)Cl)Cl)C5=C(C(=C(C=C5)N6CCN(CC6)CCCCOC7=CC8=C(CCC(=O)N8)C=C7)Cl)Cl
InChI
InChI=1S/C48H56Cl4N6O4/c1-32(37-12-14-41(47(51)45(37)49)57-24-20-55(21-25-57)18-2-4-28-61-35-10-6-33-8-16-43(59)53-39(33)30-35)38-13-15-42(48(52)46(38)50)58-26-22-56(23-27-58)19-3-5-29-62-36-11-7-34-9-17-44(60)54-40(34)31-36/h6-7,10-15,30-32H,2-5,8-9,16-29H2,1H3,(H,53,59)(H,54,60)
InChIKey
SYZDOGGVENFNDJ-UHFFFAOYSA-N
Compound name
7-[4-[4-[2,3-dichloro-4-[1-[2,3-dichloro-4-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenyl]ethyl]phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.3117 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.31898 305.3
[M+Na]+ 943.30092 320.2
[M+NH4]+ 938.34552 308.0
[M+K]+ 959.27486 307.7
[M-H]- 919.30442 312.5
[M+Na-2H]- 941.28637 307.5
[M]+ 920.31115 310.4
[M]- 920.31225 310.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.