CID 201650

6466-31-5

Structural Information

Molecular Formula
C19H24N8O2S2
SMILES
CN1C2=C(C(=O)N(C1=S)C)NC(=N2)CCCCCC3=NC4=C(N3)C(=O)N(C(=S)N4C)C
InChI
InChI=1S/C19H24N8O2S2/c1-24-14-12(16(28)26(3)18(24)30)20-10(22-14)8-6-5-7-9-11-21-13-15(23-11)25(2)19(31)27(4)17(13)29/h5-9H2,1-4H3,(H,20,22)(H,21,23)
InChIKey
BCADCRQRLZMCMC-UHFFFAOYSA-N
Compound name
8-[5-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)pentyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.14636 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15364 218.0
[M+Na]+ 483.13558 233.2
[M+NH4]+ 478.18018 220.8
[M+K]+ 499.10952 226.3
[M-H]- 459.13908 217.2
[M+Na-2H]- 481.12103 218.1
[M]+ 460.14581 220.7
[M]- 460.14691 220.7
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.