CID 3152873

476480-42-9

Structural Information

Molecular Formula
C20H20N4O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCO)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C20H20N4O3S/c1-22-17-16(18(26)23(2)20(22)27)24(19(21-17)28-11-10-25)12-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,25H,10-12H2,1-2H3
InChIKey
ZNGZNVUCMKXHMA-UHFFFAOYSA-N
Compound name
8-(2-hydroxyethylsulfanyl)-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

396.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.13288 195.5
[M+Na]+ 419.11482 209.2
[M-H]- 395.11832 199.4
[M+NH4]+ 414.15942 206.0
[M+K]+ 435.08876 201.1
[M+H-H2O]+ 379.12286 186.6
[M+HCOO]- 441.12380 208.5
[M+CH3COO]- 455.13945 205.5
[M+Na-2H]- 417.10027 196.3
[M]+ 396.12505 204.4
[M]- 396.12615 204.4
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.