CID 197993

Brn 0595054

Structural Information

Molecular Formula
C21H27ClN6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C21H27ClN6O3/c1-24-19-18(20(30)25(2)21(24)31)28(14-23-19)13-17(29)12-27-9-7-26(8-10-27)11-15-3-5-16(22)6-4-15/h3-6,14,17,29H,7-13H2,1-2H3
InChIKey
ZHWPLLHVEZKHQL-UHFFFAOYSA-N
Compound name
7-[3-[4-[(4-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 208.4
[M+Na]+ 469.17254 218.2
[M-H]- 445.17604 210.4
[M+NH4]+ 464.21714 212.3
[M+K]+ 485.14648 209.8
[M+H-H2O]+ 429.18058 195.9
[M+HCOO]- 491.18152 214.3
[M+CH3COO]- 505.19717 214.9
[M+Na-2H]- 467.15799 205.6
[M]+ 446.18277 211.7
[M]- 446.18387 211.7
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

patents stripe