CID 303785

Nsc193437

Structural Information

Molecular Formula
C25H20N4O5S2
SMILES
C1=CC=C(C=C1)CN2C3=C(NC(=O)N(C3=O)OS(=O)(=O)C4=CC=CC=C4)N=C2SCC5=CC=CC=C5
InChI
InChI=1S/C25H20N4O5S2/c30-23-21-22(26-24(31)29(23)34-36(32,33)20-14-8-3-9-15-20)27-25(35-17-19-12-6-2-7-13-19)28(21)16-18-10-4-1-5-11-18/h1-15H,16-17H2,(H,26,31)
InChIKey
UWGBHAUHLMMCCQ-UHFFFAOYSA-N
Compound name
(7-benzyl-8-benzylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.0875 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.09478 221.5
[M+Na]+ 543.07672 232.7
[M-H]- 519.08022 229.7
[M+NH4]+ 538.12132 224.7
[M+K]+ 559.05066 223.3
[M+H-H2O]+ 503.08476 212.0
[M+HCOO]- 565.08570 230.3
[M+CH3COO]- 579.10135 228.7
[M+Na-2H]- 541.06217 224.1
[M]+ 520.08695 228.3
[M]- 520.08805 228.3
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.