CID 3109650

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

Structural Information

Molecular Formula
C24H33ClN4O4S
SMILES
CCCCCCCCCSC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C
InChI
InChI=1S/C24H33ClN4O4S/c1-3-4-5-6-7-8-9-14-34-24-26-21-20(22(31)27-23(32)28(21)2)29(24)15-18(30)16-33-19-12-10-17(25)11-13-19/h10-13,18,30H,3-9,14-16H2,1-2H3,(H,27,31,32)
InChIKey
XJDHIAKEWLDZHV-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.1911 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.19838 219.4
[M+Na]+ 531.18032 228.2
[M-H]- 507.18382 219.7
[M+NH4]+ 526.22492 224.3
[M+K]+ 547.15426 219.4
[M+H-H2O]+ 491.18836 210.3
[M+HCOO]- 553.18930 224.6
[M+CH3COO]- 567.20495 236.3
[M+Na-2H]- 529.16577 215.1
[M]+ 508.19055 231.2
[M]- 508.19165 231.2
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.