CID 619771

105522-55-2

Structural Information

Molecular Formula
C18H21N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCOCC3)CCOC4=CC=CC=C4
InChI
InChI=1S/C18H21N5O4/c1-21-15-14(16(24)20-18(21)25)23(9-12-27-13-5-3-2-4-6-13)17(19-15)22-7-10-26-11-8-22/h2-6H,7-12H2,1H3,(H,20,24,25)
InChIKey
ODVAGHYWBQCJFU-UHFFFAOYSA-N
Compound name
3-methyl-8-morpholin-4-yl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.15936 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.16664 188.4
[M+Na]+ 394.14858 197.8
[M-H]- 370.15208 192.3
[M+NH4]+ 389.19318 194.1
[M+K]+ 410.12252 192.2
[M+H-H2O]+ 354.15662 176.3
[M+HCOO]- 416.15756 201.7
[M+CH3COO]- 430.17321 196.9
[M+Na-2H]- 392.13403 190.3
[M]+ 371.15881 190.0
[M]- 371.15991 190.0
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.