CID 152269

Brn 0592463

Structural Information

Molecular Formula
C21H28N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(C(CC3=CC=CC=C3)N4CCNCC4)O
InChI
InChI=1S/C21H28N6O3/c1-24-19-18(20(29)25(2)21(24)30)27(14-23-19)13-17(28)16(26-10-8-22-9-11-26)12-15-6-4-3-5-7-15/h3-7,14,16-17,22,28H,8-13H2,1-2H3
InChIKey
YLYYYPPNTJHUJD-UHFFFAOYSA-N
Compound name
7-(2-hydroxy-4-phenyl-3-piperazin-1-ylbutyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

412.2223 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.22958 201.3
[M+Na]+ 435.21152 208.1
[M-H]- 411.21502 201.9
[M+NH4]+ 430.25612 204.4
[M+K]+ 451.18546 200.5
[M+H-H2O]+ 395.21956 189.1
[M+HCOO]- 457.22050 209.6
[M+CH3COO]- 471.23615 207.0
[M+Na-2H]- 433.19697 199.3
[M]+ 412.22175 199.7
[M]- 412.22285 199.7
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.