CID 209532

19976-95-5

Structural Information

Molecular Formula
C24H34N6O3
SMILES
CC(C)C1=CC=C(C=C1)CN2CCN(CC2)CC(CN3C=NC4=C3C(=O)N(C(=O)N4C)C)O
InChI
InChI=1S/C24H34N6O3/c1-17(2)19-7-5-18(6-8-19)13-28-9-11-29(12-10-28)14-20(31)15-30-16-25-22-21(30)23(32)27(4)24(33)26(22)3/h5-8,16-17,20,31H,9-15H2,1-4H3
InChIKey
WCZHUTAWPZQKSD-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.26923 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.27651 215.8
[M+Na]+ 477.25845 223.4
[M-H]- 453.26195 217.9
[M+NH4]+ 472.30305 218.5
[M+K]+ 493.23239 216.0
[M+H-H2O]+ 437.26649 203.3
[M+HCOO]- 499.26743 224.5
[M+CH3COO]- 513.28308 235.1
[M+Na-2H]- 475.24390 211.1
[M]+ 454.26868 217.7
[M]- 454.26978 217.7
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.