CID 3803713

476479-87-5

Structural Information

Molecular Formula
C20H27N5O6
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCOC)CC(COC3=CC=C(C=C3)OC)O
InChI
InChI=1S/C20H27N5O6/c1-24-17-16(18(27)23-20(24)28)25(19(22-17)21-9-4-10-29-2)11-13(26)12-31-15-7-5-14(30-3)6-8-15/h5-8,13,26H,4,9-12H2,1-3H3,(H,21,22)(H,23,27,28)
InChIKey
SSRROQKGNNNOOU-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.19614 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.20342 200.8
[M+Na]+ 456.18536 209.1
[M-H]- 432.18886 202.0
[M+NH4]+ 451.22996 206.4
[M+K]+ 472.15930 204.5
[M+H-H2O]+ 416.19340 190.3
[M+HCOO]- 478.19434 217.8
[M+CH3COO]- 492.20999 228.2
[M+Na-2H]- 454.17081 202.0
[M]+ 433.19559 209.1
[M]- 433.19669 209.1
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.