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 199.7
[M+Na]+ 433.13049 212.9
[M-H]- 409.13399 203.4
[M+NH4]+ 428.17509 209.7
[M+K]+ 449.10443 204.6
[M+H-H2O]+ 393.13853 190.6
[M+HCOO]- 455.13947 212.4
[M+CH3COO]- 469.15512 209.3
[M+Na-2H]- 431.11594 200.1
[M]+ 410.14072 208.9
[M]- 410.14182 208.9
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.