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 189.3
[M+Na]+ 405.16454 197.3
[M-H]- 381.16804 193.1
[M+NH4]+ 400.20914 194.3
[M+K]+ 421.13848 192.9
[M+H-H2O]+ 365.17258 177.4
[M+HCOO]- 427.17352 198.7
[M+CH3COO]- 441.18917 196.9
[M+Na-2H]- 403.14999 189.1
[M]+ 382.17477 190.2
[M]- 382.17587 190.2
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.