CID 3126103

332103-53-4

Structural Information

Molecular Formula
C20H26N6O4
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC(COC4=CC=CC=C4)O)C(=O)NC(=O)N3C
InChI
InChI=1S/C20H26N6O4/c1-23-8-10-25(11-9-23)19-21-17-16(18(28)22-20(29)24(17)2)26(19)12-14(27)13-30-15-6-4-3-5-7-15/h3-7,14,27H,8-13H2,1-2H3,(H,22,28,29)
InChIKey
LIHMZBGJSICJOX-UHFFFAOYSA-N
Compound name
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-(4-methylpiperazin-1-yl)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 201.3
[M+Na]+ 437.19076 209.4
[M-H]- 413.19426 202.3
[M+NH4]+ 432.23536 204.6
[M+K]+ 453.16470 202.2
[M+H-H2O]+ 397.19880 189.2
[M+HCOO]- 459.19974 211.0
[M+CH3COO]- 473.21539 207.6
[M+Na-2H]- 435.17621 200.1
[M]+ 414.20099 201.6
[M]- 414.20209 201.6
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.