CID 3066535

Brn 5684649

Structural Information

Molecular Formula
C29H36N6O3
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C(CN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C29H36N6O3/c1-20(2)18-35-27-24(28(37)32(3)29(35)38)30-26(31-27)23(36)19-33-14-16-34(17-15-33)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,20,23,25,36H,14-19H2,1-3H3,(H,30,31)
InChIKey
PHHJXZHANUQJLA-UHFFFAOYSA-N
Compound name
8-[2-(4-benzhydrylpiperazin-1-yl)-1-hydroxyethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.2849 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.29218 226.9
[M+Na]+ 539.27412 231.3
[M-H]- 515.27762 230.2
[M+NH4]+ 534.31872 225.1
[M+K]+ 555.24806 222.6
[M+H-H2O]+ 499.28216 213.1
[M+HCOO]- 561.28310 232.5
[M+CH3COO]- 575.29875 230.2
[M+Na-2H]- 537.25957 221.9
[M]+ 516.28435 224.9
[M]- 516.28545 224.9
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.