CID 3408277

7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-propylsulfanylpurine-2,6-dione

Structural Information

Molecular Formula
C20H26N4O4S
SMILES
CCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)CC)O)C(=O)NC(=O)N2C
InChI
InChI=1S/C20H26N4O4S/c1-4-10-29-20-21-17-16(18(26)22-19(27)23(17)3)24(20)11-14(25)12-28-15-8-6-13(5-2)7-9-15/h6-9,14,25H,4-5,10-12H2,1-3H3,(H,22,26,27)
InChIKey
LQAMWOZUJYDUBD-UHFFFAOYSA-N
Compound name
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.16748 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17476 199.5
[M+Na]+ 441.15670 209.8
[M-H]- 417.16020 200.6
[M+NH4]+ 436.20130 207.2
[M+K]+ 457.13064 202.6
[M+H-H2O]+ 401.16474 190.8
[M+HCOO]- 463.16568 210.6
[M+CH3COO]- 477.18133 221.7
[M+Na-2H]- 439.14215 197.2
[M]+ 418.16693 208.2
[M]- 418.16803 208.2
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.