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 183.7
[M+Na]+ 383.11482 195.1
[M-H]- 359.11832 185.1
[M+NH4]+ 378.15942 193.8
[M+K]+ 399.08876 187.7
[M+H-H2O]+ 343.12286 175.5
[M+HCOO]- 405.12380 195.7
[M+CH3COO]- 419.13945 193.3
[M+Na-2H]- 381.10027 183.2
[M]+ 360.12505 189.7
[M]- 360.12615 189.7
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.