CID 3972298

476480-86-1

Structural Information

Molecular Formula
C22H24N4O2S
SMILES
CCCCSC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C22H24N4O2S/c1-4-5-13-29-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)14-16-11-8-10-15-9-6-7-12-17(15)16/h6-12H,4-5,13-14H2,1-3H3
InChIKey
QFQCDHWRQLKZPD-UHFFFAOYSA-N
Compound name
8-butylsulfanyl-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

408.162 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.16928 201.2
[M+Na]+ 431.15122 218.6
[M+NH4]+ 426.19582 208.0
[M+K]+ 447.12516 209.0
[M-H]- 407.15472 204.6
[M+Na-2H]- 429.13667 207.0
[M]+ 408.16145 205.4
[M]- 408.16255 205.4
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.