CID 3152875

476480-46-3

Structural Information

Molecular Formula
C21H22N4O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCCO)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H22N4O3S/c1-23-18-17(19(27)24(2)21(23)28)25(20(22-18)29-12-6-11-26)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-5,7-10,26H,6,11-13H2,1-2H3
InChIKey
SKYGYWBUVQOMMS-UHFFFAOYSA-N
Compound name
8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.14127 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14855 200.5
[M+Na]+ 433.13049 217.0
[M+NH4]+ 428.17509 206.5
[M+K]+ 449.10443 208.5
[M-H]- 409.13399 203.0
[M+Na-2H]- 431.11594 205.5
[M]+ 410.14072 204.1
[M]- 410.14182 204.1
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.