CID 647188

Smr000014436

Structural Information

Molecular Formula
C20H25N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CCC4=CC=CC=C4
InChI
InChI=1S/C20H25N5O3/c1-22-18-17(19(26)23(2)20(22)27)25(9-8-15-6-4-3-5-7-15)16(21-18)14-24-10-12-28-13-11-24/h3-7H,8-14H2,1-2H3
InChIKey
SUSLBOZVVIMHKD-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)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 196.0
[M+Na]+ 406.18496 206.1
[M-H]- 382.18846 201.2
[M+NH4]+ 401.22956 202.3
[M+K]+ 422.15890 200.1
[M+H-H2O]+ 366.19300 183.5
[M+HCOO]- 428.19394 209.9
[M+CH3COO]- 442.20959 204.7
[M+Na-2H]- 404.17041 196.2
[M]+ 383.19519 199.0
[M]- 383.19629 199.0
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.