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 285.3
[M+Na]+ 943.30092 282.2
[M-H]- 919.30442 285.5
[M+NH4]+ 938.34552 269.0
[M+K]+ 959.27486 275.1
[M+H-H2O]+ 903.30896 263.8
[M+HCOO]- 965.30990 259.3
[M+CH3COO]- 979.32555 277.9
[M+Na-2H]- 941.28637 271.9
[M]+ 920.31115 280.7
[M]- 920.31225 280.7
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.