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 191.3
[M+Na]+ 409.13049 204.3
[M-H]- 385.13399 195.9
[M+NH4]+ 404.17509 202.1
[M+K]+ 425.10443 198.0
[M+H-H2O]+ 369.13853 182.9
[M+HCOO]- 431.13947 204.6
[M+CH3COO]- 445.15512 222.7
[M+Na-2H]- 407.11594 188.3
[M]+ 386.14072 201.2
[M]- 386.14182 201.2
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.