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 183.1
[M+Na]+ 382.14858 193.1
[M-H]- 358.15208 184.2
[M+NH4]+ 377.19318 191.8
[M+K]+ 398.12252 186.6
[M+H-H2O]+ 342.15662 172.9
[M+HCOO]- 404.15756 201.9
[M+CH3COO]- 418.17321 212.7
[M+Na-2H]- 380.13403 187.0
[M]+ 359.15881 187.9
[M]- 359.15991 187.9
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.