CID 1081307

476480-06-5

Structural Information

Molecular Formula
C23H26N6O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C23H26N6O3/c1-26-20-19(21(31)25-23(26)32)29(15-17-7-4-6-16-5-2-3-8-18(16)17)22(24-20)28-11-9-27(10-12-28)13-14-30/h2-8,30H,9-15H2,1H3,(H,25,31,32)
InChIKey
KGQNMMIZZFRCAG-UHFFFAOYSA-N
Compound name
8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.20663 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.21391 208.6
[M+Na]+ 457.19585 224.2
[M+NH4]+ 452.24045 212.9
[M+K]+ 473.16979 218.7
[M-H]- 433.19935 211.0
[M+Na-2H]- 455.18130 213.4
[M]+ 434.20608 211.4
[M]- 434.20718 211.4
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.