CID 210790

Brn 0738377

Structural Information

Molecular Formula
C38H38N6O2S2
SMILES
CSC1=NC(C(=O)N1CN2CCN(CC2)CN3C(=O)C(N=C3SC)(C4=CC=CC=C4)C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C38H38N6O2S2/c1-47-35-39-37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)33(45)43(35)27-41-23-25-42(26-24-41)28-44-34(46)38(40-36(44)48-2,31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-22H,23-28H2,1-2H3
InChIKey
KNWASXRHCXWOAE-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-3-[[4-[(2-methylsulfanyl-5-oxo-4,4-diphenylimidazol-1-yl)methyl]piperazin-1-yl]methyl]-5,5-diphenylimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.24976 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.25704 250.7
[M+Na]+ 697.23898 257.9
[M-H]- 673.24248 263.5
[M+NH4]+ 692.28358 250.1
[M+K]+ 713.21292 248.1
[M+H-H2O]+ 657.24702 237.5
[M+HCOO]- 719.24796 252.9
[M+CH3COO]- 733.26361 253.9
[M+Na-2H]- 695.22443 243.1
[M]+ 674.24921 250.6
[M]- 674.25031 250.6
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.