CID 2987498

476482-31-2

Structural Information

Molecular Formula
C22H30N6O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCCN3CCOCC3)CCCC4=CC=CC=C4
InChI
InChI=1S/C22H30N6O3/c1-26-19-18(20(29)25-22(26)30)28(12-5-9-17-7-3-2-4-8-17)21(24-19)23-10-6-11-27-13-15-31-16-14-27/h2-4,7-8H,5-6,9-16H2,1H3,(H,23,24)(H,25,29,30)
InChIKey
XIRBATSNFNDZKW-UHFFFAOYSA-N
Compound name
3-methyl-8-(3-morpholin-4-ylpropylamino)-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.23795 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24523 205.6
[M+Na]+ 449.22717 212.4
[M-H]- 425.23067 208.8
[M+NH4]+ 444.27177 208.7
[M+K]+ 465.20111 205.3
[M+H-H2O]+ 409.23521 192.6
[M+HCOO]- 471.23615 218.4
[M+CH3COO]- 485.25180 212.0
[M+Na-2H]- 447.21262 206.4
[M]+ 426.23740 206.5
[M]- 426.23850 206.5
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.