CID 2857617

300389-82-6

Structural Information

Molecular Formula
C20H24N6O6
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(COC4=CC=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C20H24N6O6/c1-23-17-16(18(28)22-20(23)29)25(19(21-17)24-9-3-2-4-10-24)11-14(27)12-32-15-7-5-13(6-8-15)26(30)31/h5-8,14,27H,2-4,9-12H2,1H3,(H,22,28,29)
InChIKey
DLUNMKUJSGGFBH-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

444.17572 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.18300 200.4
[M+Na]+ 467.16494 205.3
[M-H]- 443.16844 203.0
[M+NH4]+ 462.20954 202.4
[M+K]+ 483.13888 195.5
[M+H-H2O]+ 427.17298 192.9
[M+HCOO]- 489.17392 212.4
[M+CH3COO]- 503.18957 220.0
[M+Na-2H]- 465.15039 203.6
[M]+ 444.17517 198.2
[M]- 444.17627 198.2
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.