CID 653828

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

Structural Information

Molecular Formula
C20H25N5O3
SMILES
CC1=CC=C(C=C1)CN2C(=NC3=C2C(=O)N(C(=O)N3C)C)CN4CCOCC4
InChI
InChI=1S/C20H25N5O3/c1-14-4-6-15(7-5-14)12-25-16(13-24-8-10-28-11-9-24)21-18-17(25)19(26)23(3)20(27)22(18)2/h4-7H,8-13H2,1-3H3
InChIKey
MSFJLIZJUHHXOW-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(morpholin-4-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

383.19574 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.20302 197.2
[M+Na]+ 406.18496 208.2
[M-H]- 382.18846 202.8
[M+NH4]+ 401.22956 203.7
[M+K]+ 422.15890 202.2
[M+H-H2O]+ 366.19300 185.0
[M+HCOO]- 428.19394 211.0
[M+CH3COO]- 442.20959 206.2
[M+Na-2H]- 404.17041 196.5
[M]+ 383.19519 200.6
[M]- 383.19629 200.6
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.