CID 1081333

476480-85-0

Structural Information

Molecular Formula
C21H22N4O2S
SMILES
CC(C)SC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C21H22N4O2S/c1-13(2)28-20-22-18-17(19(26)24(4)21(27)23(18)3)25(20)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11,13H,12H2,1-4H3
InChIKey
IRJUCBLCPNNDFF-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-propan-2-ylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.14636 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15364 196.6
[M+Na]+ 417.13558 210.3
[M-H]- 393.13908 201.8
[M+NH4]+ 412.18018 208.0
[M+K]+ 433.10952 202.5
[M+H-H2O]+ 377.14362 187.5
[M+HCOO]- 439.14456 209.6
[M+CH3COO]- 453.16021 206.9
[M+Na-2H]- 415.12103 196.1
[M]+ 394.14581 205.7
[M]- 394.14691 205.7
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.