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 201.4
[M+Na]+ 431.15122 215.0
[M-H]- 407.15472 206.2
[M+NH4]+ 426.19582 212.2
[M+K]+ 447.12516 206.4
[M+H-H2O]+ 391.15926 191.8
[M+HCOO]- 453.16020 215.0
[M+CH3COO]- 467.17585 211.3
[M+Na-2H]- 429.13667 201.2
[M]+ 408.16145 211.2
[M]- 408.16255 211.2
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.