CID 1396970

476482-56-1

Structural Information

Molecular Formula
C18H24N6O2S2
SMILES
CC1=CSC(=N1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C
InChI
InChI=1S/C18H24N6O2S2/c1-12-11-28-18(19-12)27-10-9-24-13-14(22(2)17(26)21-15(13)25)20-16(24)23-7-5-3-4-6-8-23/h11H,3-10H2,1-2H3,(H,21,25,26)
InChIKey
MBYVRHCBJXWIDO-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.14023 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14751 199.6
[M+Na]+ 443.12945 209.8
[M-H]- 419.13295 204.0
[M+NH4]+ 438.17405 207.0
[M+K]+ 459.10339 206.1
[M+H-H2O]+ 403.13749 189.6
[M+HCOO]- 465.13843 204.6
[M+CH3COO]- 479.15408 206.9
[M+Na-2H]- 441.11490 192.9
[M]+ 420.13968 200.4
[M]- 420.14078 200.4
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.