CID 3154188

476481-41-1

Structural Information

Molecular Formula
C17H21N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCO)CCOC3=CC=CC=C3
InChI
InChI=1S/C17H21N5O4/c1-21-14-13(15(24)20-17(21)25)22(16(19-14)18-8-5-10-23)9-11-26-12-6-3-2-4-7-12/h2-4,6-7,23H,5,8-11H2,1H3,(H,18,19)(H,20,24,25)
InChIKey
JWRJLEVTIFNKNR-UHFFFAOYSA-N
Compound name
8-(3-hydroxypropylamino)-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

359.15936 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16664 184.6
[M+Na]+ 382.14858 197.3
[M+NH4]+ 377.19318 188.2
[M+K]+ 398.12252 193.7
[M-H]- 358.15208 184.8
[M+Na-2H]- 380.13403 189.1
[M]+ 359.15881 186.1
[M]- 359.15991 186.1
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.