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]+ 391.143446 191.2
[M+Na]+ 413.125388 202.5
[M-H]- 389.128894 192.7
[M+NH4]+ 408.169993 200.1
[M+K]+ 429.099328 195.7
[M+H-H2O]+ 373.133430 182.9
[M+HCOO]- 435.134371 203.0
[M+CH3COO]- 449.150021 216.0
[M+Na-2H]- 411.110836 189.8
[M]+ 390.13562142 199.3
[M]- 390.13671858 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.