CID 3038308

Brn 0738685

Structural Information

Molecular Formula
C38H38N6O2S2
SMILES
CC1CN(C(CN1CN2C(=O)C(NC2=S)(C3=CC=CC=C3)C4=CC=CC=C4)C)CN5C(=O)C(NC5=S)(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C38H38N6O2S2/c1-27-23-42(26-44-34(46)38(40-36(44)48,31-19-11-5-12-20-31)32-21-13-6-14-22-32)28(2)24-41(27)25-43-33(45)37(39-35(43)47,29-15-7-3-8-16-29)30-17-9-4-10-18-30/h3-22,27-28H,23-26H2,1-2H3,(H,39,47)(H,40,48)
InChIKey
GRBFQRNNEYGPKV-UHFFFAOYSA-N
Compound name
3-[[2,5-dimethyl-4-[(5-oxo-4,4-diphenyl-2-sulfanylideneimidazolidin-1-yl)methyl]piperazin-1-yl]methyl]-5,5-diphenyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.24976 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.25704 250.7
[M+Na]+ 697.23898 256.9
[M-H]- 673.24248 260.9
[M+NH4]+ 692.28358 248.8
[M+K]+ 713.21292 245.3
[M+H-H2O]+ 657.24702 239.2
[M+HCOO]- 719.24796 247.8
[M+CH3COO]- 733.26361 252.4
[M+Na-2H]- 695.22443 240.3
[M]+ 674.24921 245.3
[M]- 674.25031 245.3
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.