CID 978645

587011-31-2

Structural Information

Molecular Formula
C21H27ClN6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCN(CC3)CCO)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(13-15-3-5-16(22)6-4-15)17(23-19)14-27-9-7-26(8-10-27)11-12-29/h3-6,29H,7-14H2,1-2H3
InChIKey
BJKLTAYTSAUDSW-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.18332 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.19060 210.9
[M+Na]+ 469.17254 221.9
[M-H]- 445.17604 213.1
[M+NH4]+ 464.21714 215.1
[M+K]+ 485.14648 212.9
[M+H-H2O]+ 429.18058 198.3
[M+HCOO]- 491.18152 217.7
[M+CH3COO]- 505.19717 217.7
[M+Na-2H]- 467.15799 208.1
[M]+ 446.18277 215.1
[M]- 446.18387 215.1
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.