CID 3655774

476481-47-7

Structural Information

Molecular Formula
C20H26N6O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CCOC4=CC=CC=C4
InChI
InChI=1S/C20H26N6O4/c1-23-17-16(18(28)22-20(23)29)26(12-14-30-15-5-3-2-4-6-15)19(21-17)25-9-7-24(8-10-25)11-13-27/h2-6,27H,7-14H2,1H3,(H,22,28,29)
InChIKey
NIPVNHGQIVRMII-UHFFFAOYSA-N
Compound name
8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.20154 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.20882 201.8
[M+Na]+ 437.19076 210.2
[M-H]- 413.19426 202.6
[M+NH4]+ 432.23536 205.1
[M+K]+ 453.16470 202.4
[M+H-H2O]+ 397.19880 189.3
[M+HCOO]- 459.19974 212.4
[M+CH3COO]- 473.21539 208.1
[M+Na-2H]- 435.17621 201.5
[M]+ 414.20099 202.6
[M]- 414.20209 202.6
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.