CID 3052978

9-(2,3-dihydroxypropyl)-2-(4-piperonyl-1-piperazinyl)-9h-purine dihydrochloride

Structural Information

Molecular Formula
C20H24N6O4
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=C5C(=N4)N(C=N5)CC(CO)O
InChI
InChI=1S/C20H24N6O4/c27-11-15(28)10-26-12-22-16-8-21-20(23-19(16)26)25-5-3-24(4-6-25)9-14-1-2-17-18(7-14)30-13-29-17/h1-2,7-8,12,15,27-28H,3-6,9-11,13H2
InChIKey
AEMURVSPDMLTSH-UHFFFAOYSA-N
Compound name
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1859 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.19318 194.8
[M+Na]+ 435.17512 201.2
[M-H]- 411.17862 197.6
[M+NH4]+ 430.21972 197.9
[M+K]+ 451.14906 197.3
[M+H-H2O]+ 395.18316 183.5
[M+HCOO]- 457.18410 201.8
[M+CH3COO]- 471.19975 201.2
[M+Na-2H]- 433.16057 193.4
[M]+ 412.18535 195.3
[M]- 412.18645 195.3
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.