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]+ 360.166636 183.1
[M+Na]+ 382.148578 193.1
[M-H]- 358.152084 184.2
[M+NH4]+ 377.193183 191.8
[M+K]+ 398.122518 186.6
[M+H-H2O]+ 342.156620 172.9
[M+HCOO]- 404.157561 201.9
[M+CH3COO]- 418.173211 212.7
[M+Na-2H]- 380.134026 187.0
[M]+ 359.15881142 187.9
[M]- 359.15990858 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.