CID 662716

476479-91-1

Structural Information

Molecular Formula
C19H25N5O5
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCOC)CC(COC3=CC=CC=C3)O
InChI
InChI=1S/C19H25N5O5/c1-23-16-15(17(26)22-19(23)27)24(18(21-16)20-9-6-10-28-2)11-13(25)12-29-14-7-4-3-5-8-14/h3-5,7-8,13,25H,6,9-12H2,1-2H3,(H,20,21)(H,22,26,27)
InChIKey
YQLLWXQDKNSTFL-UHFFFAOYSA-N
Compound name
7-(2-hydroxy-3-phenoxypropyl)-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

403.18558 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19286 193.7
[M+Na]+ 426.17480 202.0
[M-H]- 402.17830 194.6
[M+NH4]+ 421.21940 200.4
[M+K]+ 442.14874 196.6
[M+H-H2O]+ 386.18284 183.2
[M+HCOO]- 448.18378 211.0
[M+CH3COO]- 462.19943 221.7
[M+Na-2H]- 424.16025 195.9
[M]+ 403.18503 199.9
[M]- 403.18613 199.9
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.