CID 209501

19971-95-0

Structural Information

Molecular Formula
C21H27ClN6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC=CC=C4Cl)O
InChI
InChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)13-16(29)12-27-9-7-26(8-10-27)11-15-5-3-4-6-17(15)22/h3-6,14,16,29H,7-13H2,1-2H3
InChIKey
PCBUZWQUXVGWOF-UHFFFAOYSA-N
Compound name
7-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 206.6
[M+Na]+ 469.17254 221.7
[M+NH4]+ 464.21714 210.5
[M+K]+ 485.14648 216.9
[M-H]- 445.17604 208.2
[M+Na-2H]- 467.15799 211.2
[M]+ 446.18277 209.3
[M]- 446.18387 209.3
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

patents stripe