CID 3074767

161364-78-9

Structural Information

Molecular Formula
C31H35N3O4S
SMILES
COC1=CC=CC=C1OCC2N(CCS2)C(=O)CC(=O)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H35N3O4S/c1-37-26-14-8-9-15-27(26)38-23-30-34(20-21-39-30)29(36)22-28(35)32-16-18-33(19-17-32)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,30-31H,16-23H2,1H3
InChIKey
FRFGTFWHWJMSFJ-UHFFFAOYSA-N
Compound name
1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.2348 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.24208 226.8
[M+Na]+ 568.22402 238.3
[M+NH4]+ 563.26862 232.0
[M+K]+ 584.19796 231.1
[M-H]- 544.22752 233.7
[M+Na-2H]- 566.20947 235.3
[M]+ 545.23425 230.6
[M]- 545.23535 230.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.