CID 4433464

8-[benzyl(methyl)amino]-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C23H24N6O6
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC(COC4=CC=C(C=C4)[N+](=O)[O-])O
InChI
InChI=1S/C23H24N6O6/c1-26(12-15-6-4-3-5-7-15)22-24-20-19(21(31)25-23(32)27(20)2)28(22)13-17(30)14-35-18-10-8-16(9-11-18)29(33)34/h3-11,17,30H,12-14H2,1-2H3,(H,25,31,32)
InChIKey
OXIXJZDACAPHJD-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.17572 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.18300 208.3
[M+Na]+ 503.16494 221.9
[M+NH4]+ 498.20954 210.9
[M+K]+ 519.13888 221.8
[M-H]- 479.16844 212.0
[M+Na-2H]- 501.15039 214.3
[M]+ 480.17517 210.8
[M]- 480.17627 210.8
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.