CID 3109651

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(decylsulfanyl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C25H35ClN4O4S
SMILES
CCCCCCCCCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C
InChI
InChI=1S/C25H35ClN4O4S/c1-3-4-5-6-7-8-9-10-15-35-25-27-22-21(23(32)28-24(33)29(22)2)30(25)16-19(31)17-34-20-13-11-18(26)12-14-20/h11-14,19,31H,3-10,15-17H2,1-2H3,(H,28,32,33)
InChIKey
IAFRPXAEZADEMB-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-decylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.2067 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.21398 223.4
[M+Na]+ 545.19592 231.8
[M-H]- 521.19942 223.5
[M+NH4]+ 540.24052 227.7
[M+K]+ 561.16986 222.7
[M+H-H2O]+ 505.20396 214.1
[M+HCOO]- 567.20490 228.2
[M+CH3COO]- 581.22055 239.1
[M+Na-2H]- 543.18137 218.7
[M]+ 522.20615 235.5
[M]- 522.20725 235.5
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.