CID 3038307

Brn 0738564

Structural Information

Molecular Formula
C37H36N6O2S2
SMILES
CC1CN(CCN1CN2C(=O)C(NC2=S)(C3=CC=CC=C3)C4=CC=CC=C4)CN5C(=O)C(NC5=S)(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C37H36N6O2S2/c1-27-24-40(25-42-32(44)36(38-34(42)46,28-14-6-2-7-15-28)29-16-8-3-9-17-29)22-23-41(27)26-43-33(45)37(39-35(43)47,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,27H,22-26H2,1H3,(H,38,46)(H,39,47)
InChIKey
ZDOKNPDOFMOOBP-UHFFFAOYSA-N
Compound name
3-[[3-methyl-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

660.23413 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.24141 246.8
[M+Na]+ 683.22335 252.8
[M-H]- 659.22685 256.8
[M+NH4]+ 678.26795 245.3
[M+K]+ 699.19729 241.3
[M+H-H2O]+ 643.23139 235.2
[M+HCOO]- 705.23233 244.3
[M+CH3COO]- 719.24798 248.6
[M+Na-2H]- 681.20880 237.3
[M]+ 660.23358 240.7
[M]- 660.23468 240.7
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.