CID 4518073

476480-84-9

Structural Information

Molecular Formula
C21H22N4O2S
SMILES
CCCSC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C21H22N4O2S/c1-4-12-28-20-22-18-17(19(26)24(3)21(27)23(18)2)25(20)13-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,4,12-13H2,1-3H3
InChIKey
CRHRPKLHZCMMGG-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-propylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.14636 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15364 197.1
[M+Na]+ 417.13558 211.2
[M-H]- 393.13908 202.2
[M+NH4]+ 412.18018 208.6
[M+K]+ 433.10952 202.9
[M+H-H2O]+ 377.14362 187.7
[M+HCOO]- 439.14456 211.1
[M+CH3COO]- 453.16021 207.5
[M+Na-2H]- 415.12103 197.4
[M]+ 394.14581 206.6
[M]- 394.14691 206.6
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.