CID 96991

6466-29-1

Structural Information

Molecular Formula
C17H20N8O2S2
SMILES
CN1C2=C(C(=O)N(C1=S)C)NC(=N2)CCCC3=NC4=C(N3)C(=O)N(C(=S)N4C)C
InChI
InChI=1S/C17H20N8O2S2/c1-22-12-10(14(26)24(3)16(22)28)18-8(20-12)6-5-7-9-19-11-13(21-9)23(2)17(29)25(4)15(11)27/h5-7H2,1-4H3,(H,18,20)(H,19,21)
InChIKey
CKNRZZMPKSYJCP-UHFFFAOYSA-N
Compound name
8-[3-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)propyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.11505 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.12233 205.1
[M+Na]+ 455.10427 224.1
[M-H]- 431.10777 205.5
[M+NH4]+ 450.14887 212.0
[M+K]+ 471.07821 212.3
[M+H-H2O]+ 415.11231 200.5
[M+HCOO]- 477.11325 210.3
[M+CH3COO]- 491.12890 213.9
[M+Na-2H]- 453.08972 199.7
[M]+ 432.11450 214.9
[M]- 432.11560 214.9
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.