CID 6445218

24932-87-4

Structural Information

Molecular Formula
C26H26N6O2
SMILES
C1CN(CCN1C/C=C/C2=CC=CC=C2)C3=NC=NC4=C3N=CN4CC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C26H26N6O2/c1-2-5-20(6-3-1)7-4-10-30-11-13-31(14-12-30)25-24-26(28-17-27-25)32(18-29-24)16-21-8-9-22-23(15-21)34-19-33-22/h1-9,15,17-18H,10-14,16,19H2/b7-4+
InChIKey
ASOWSXKPSNEIGI-QPJJXVBHSA-N
Compound name
9-(1,3-benzodioxol-5-ylmethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.21173 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.21901 209.0
[M+Na]+ 477.20095 215.9
[M-H]- 453.20445 216.3
[M+NH4]+ 472.24555 211.0
[M+K]+ 493.17489 209.1
[M+H-H2O]+ 437.20899 194.8
[M+HCOO]- 499.20993 218.4
[M+CH3COO]- 513.22558 215.1
[M+Na-2H]- 475.18640 206.9
[M]+ 454.21118 208.6
[M]- 454.21228 208.6
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.