CID 3152864

1,3-dimethyl-7-(4-methylbenzyl)-8-[(1-methyl-2-oxopropyl)sulfanyl]-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H22N4O3S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SC(C)C(=O)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C19H22N4O3S/c1-11-6-8-14(9-7-11)10-23-15-16(20-18(23)27-13(3)12(2)24)21(4)19(26)22(5)17(15)25/h6-9,13H,10H2,1-5H3
InChIKey
MQJPEFMSJIKUGB-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.14127 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14855 193.6
[M+Na]+ 409.13049 208.4
[M+NH4]+ 404.17509 198.5
[M+K]+ 425.10443 202.2
[M-H]- 385.13399 194.8
[M+Na-2H]- 407.11594 197.7
[M]+ 386.14072 196.5
[M]- 386.14182 196.5
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.