CID 3742456

476482-62-9

Structural Information

Molecular Formula
C18H24N8O3S2
SMILES
CC1=NN=C(S1)SCCN2C3=C(N=C2N4CCC(CC4)C(=O)N)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C18H24N8O3S2/c1-10-21-22-17(31-10)30-9-8-26-12-14(23(2)18(29)24(3)15(12)28)20-16(26)25-6-4-11(5-7-25)13(19)27/h11H,4-9H2,1-3H3,(H2,19,27)
InChIKey
MHAQUSFXPBVGHW-UHFFFAOYSA-N
Compound name
1-[1,3-dimethyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2,6-dioxopurin-8-yl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.14127 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.14855 206.8
[M+Na]+ 487.13049 219.1
[M-H]- 463.13399 210.5
[M+NH4]+ 482.17509 212.2
[M+K]+ 503.10443 211.3
[M+H-H2O]+ 447.13853 200.0
[M+HCOO]- 509.13947 211.7
[M+CH3COO]- 523.15512 214.2
[M+Na-2H]- 485.11594 200.0
[M]+ 464.14072 212.7
[M]- 464.14182 212.7
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.