CID 3153002

8-[(2-methoxyethyl)sulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C19H24N4O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCOC)CCCC3=CC=CC=C3
InChI
InChI=1S/C19H24N4O3S/c1-21-16-15(17(24)22(2)19(21)25)23(18(20-16)27-13-12-26-3)11-7-10-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3
InChIKey
IRVWGLLELOCADL-UHFFFAOYSA-N
Compound name
8-(2-methoxyethylsulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.15692 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16420 193.0
[M+Na]+ 411.14614 205.6
[M-H]- 387.14964 196.9
[M+NH4]+ 406.19074 203.6
[M+K]+ 427.12008 198.8
[M+H-H2O]+ 371.15418 183.7
[M+HCOO]- 433.15512 208.2
[M+CH3COO]- 447.17077 220.3
[M+Na-2H]- 409.13159 192.3
[M]+ 388.15637 204.0
[M]- 388.15747 204.0
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.