CID 212807

24951-05-1

Structural Information

Molecular Formula
C19H22N6O3
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=C5C(=N4)N(C=N5)CCO
InChI
InChI=1S/C19H22N6O3/c26-8-7-25-12-21-15-10-20-19(22-18(15)25)24-5-3-23(4-6-24)11-14-1-2-16-17(9-14)28-13-27-16/h1-2,9-10,12,26H,3-8,11,13H2
InChIKey
QXHYCGOWOMVLSJ-UHFFFAOYSA-N
Compound name
2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]purin-9-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.17532 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.18260 190.5
[M+Na]+ 405.16454 204.5
[M+NH4]+ 400.20914 195.9
[M+K]+ 421.13848 202.7
[M-H]- 381.16804 195.2
[M+Na-2H]- 403.14999 194.2
[M]+ 382.17477 193.7
[M]- 382.17587 193.7
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.