CID 201649

6466-30-4

Structural Information

Molecular Formula
C18H22N8O2S2
SMILES
CN1C2=C(C(=O)N(C1=S)C)NC(=N2)CCCCC3=NC4=C(N3)C(=O)N(C(=S)N4C)C
InChI
InChI=1S/C18H22N8O2S2/c1-23-13-11(15(27)25(3)17(23)29)19-9(21-13)7-5-6-8-10-20-12-14(22-10)24(2)18(30)26(4)16(12)28/h5-8H2,1-4H3,(H,19,21)(H,20,22)
InChIKey
NSONFMCGPFMALE-UHFFFAOYSA-N
Compound name
8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)butyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.1307 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.13798 208.6
[M+Na]+ 469.11992 227.2
[M-H]- 445.12342 208.9
[M+NH4]+ 464.16452 215.0
[M+K]+ 485.09386 215.3
[M+H-H2O]+ 429.12796 203.8
[M+HCOO]- 491.12890 213.6
[M+CH3COO]- 505.14455 217.0
[M+Na-2H]- 467.10537 202.9
[M]+ 446.13015 218.7
[M]- 446.13125 218.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.