CID 649234

7-benzyl-1,3-dimethyl-8-morpholin-4-ylmethyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C19H23N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CC4=CC=CC=C4
InChI
InChI=1S/C19H23N5O3/c1-21-17-16(18(25)22(2)19(21)26)24(12-14-6-4-3-5-7-14)15(20-17)13-23-8-10-27-11-9-23/h3-7H,8-13H2,1-2H3
InChIKey
ANSJTDUMTDUZBT-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

369.18008 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.18736 191.7
[M+Na]+ 392.16930 202.3
[M-H]- 368.17280 197.1
[M+NH4]+ 387.21390 198.5
[M+K]+ 408.14324 196.5
[M+H-H2O]+ 352.17734 179.4
[M+HCOO]- 414.17828 206.0
[M+CH3COO]- 428.19393 200.9
[M+Na-2H]- 390.15475 192.4
[M]+ 369.17953 194.4
[M]- 369.18063 194.4
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.