CID 3052994

9h-purine, 9-allyl-2-(4-piperonyl-1-piperazinyl)-, dihydrochloride, dihydrate

Structural Information

Molecular Formula
C20H22N6O2
SMILES
C=CCN1C=NC2=CN=C(N=C21)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C20H22N6O2/c1-2-5-26-13-22-16-11-21-20(23-19(16)26)25-8-6-24(7-9-25)12-15-3-4-17-18(10-15)28-14-27-17/h2-4,10-11,13H,1,5-9,12,14H2
InChIKey
VFLIQPQMUIKDRT-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-prop-2-enylpurine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.18042 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18770 191.7
[M+Na]+ 401.16964 200.3
[M-H]- 377.17314 196.5
[M+NH4]+ 396.21424 197.6
[M+K]+ 417.14358 195.1
[M+H-H2O]+ 361.17768 179.3
[M+HCOO]- 423.17862 202.2
[M+CH3COO]- 437.19427 199.6
[M+Na-2H]- 399.15509 190.9
[M]+ 378.17987 192.5
[M]- 378.18097 192.5
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.