CID 647800

332103-50-1

Structural Information

Molecular Formula
C18H22N4O4S
SMILES
CCSC1=NC2=C(N1CC(COC3=CC=CC=C3C)O)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H22N4O4S/c1-4-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12(23)10-26-13-8-6-5-7-11(13)2/h5-8,12,23H,4,9-10H2,1-3H3,(H,20,24,25)
InChIKey
BCOKENSPGQCKLE-UHFFFAOYSA-N
Compound name
8-ethylsulfanyl-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

390.13617 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.14345 191.2
[M+Na]+ 413.12539 202.5
[M-H]- 389.12889 192.7
[M+NH4]+ 408.16999 200.1
[M+K]+ 429.09933 195.7
[M+H-H2O]+ 373.13343 182.9
[M+HCOO]- 435.13437 203.0
[M+CH3COO]- 449.15002 216.0
[M+Na-2H]- 411.11084 189.8
[M]+ 390.13562 199.3
[M]- 390.13672 199.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.