CID 3113059

313470-87-0

Structural Information

Molecular Formula
C17H20N4O3S
SMILES
CC(CSC1=NC2=C(N1CCC3=CC=CC=C3)C(=O)NC(=O)N2C)O
InChI
InChI=1S/C17H20N4O3S/c1-11(22)10-25-17-18-14-13(15(23)19-16(24)20(14)2)21(17)9-8-12-6-4-3-5-7-12/h3-7,11,22H,8-10H2,1-2H3,(H,19,23,24)
InChIKey
YFWCASCQQIEPRS-UHFFFAOYSA-N
Compound name
8-(2-hydroxypropylsulfanyl)-3-methyl-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1256 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13288 185.0
[M+Na]+ 383.11482 198.8
[M+NH4]+ 378.15942 190.0
[M+K]+ 399.08876 192.6
[M-H]- 359.11832 185.5
[M+Na-2H]- 381.10027 189.3
[M]+ 360.12505 187.4
[M]- 360.12615 187.4
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.