CID 216545

37425-32-4

Structural Information

Molecular Formula
C24H24N6O3
SMILES
COC1=CC=CC=C1N2C=NC3=C2N=CN=C3N4CCN(CC4)CC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C24H24N6O3/c1-31-19-5-3-2-4-18(19)30-15-27-22-23(25-14-26-24(22)30)29-10-8-28(9-11-29)13-17-6-7-20-21(12-17)33-16-32-20/h2-7,12,14-15H,8-11,13,16H2,1H3
InChIKey
UOAQKWOXMVOBEN-UHFFFAOYSA-N
Compound name
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-(2-methoxyphenyl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.19098 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.19826 204.7
[M+Na]+ 467.18020 212.8
[M-H]- 443.18370 212.8
[M+NH4]+ 462.22480 207.3
[M+K]+ 483.15414 207.6
[M+H-H2O]+ 427.18824 191.1
[M+HCOO]- 489.18918 214.8
[M+CH3COO]- 503.20483 211.8
[M+Na-2H]- 465.16565 203.2
[M]+ 444.19043 206.3
[M]- 444.19153 206.3
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.