CID 2986679

476482-91-4

Structural Information

Molecular Formula
C16H20N6O3S2
SMILES
CC1=CSC(=N1)SCCN2C3=C(N=C2N4CCOCC4)N(C(=O)NC3=O)C
InChI
InChI=1S/C16H20N6O3S2/c1-10-9-27-16(17-10)26-8-5-22-11-12(20(2)15(24)19-13(11)23)18-14(22)21-3-6-25-7-4-21/h9H,3-8H2,1-2H3,(H,19,23,24)
InChIKey
XGDWMYHHFMDKOM-UHFFFAOYSA-N
Compound name
3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-morpholin-4-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

408.10382 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11110 191.1
[M+Na]+ 431.09304 204.2
[M-H]- 407.09654 195.4
[M+NH4]+ 426.13764 198.6
[M+K]+ 447.06698 197.6
[M+H-H2O]+ 391.10108 184.7
[M+HCOO]- 453.10202 196.6
[M+CH3COO]- 467.11767 200.1
[M+Na-2H]- 429.07849 186.3
[M]+ 408.10327 196.6
[M]- 408.10437 196.6
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.