CID 3071350

87798-89-8

Structural Information

Molecular Formula
C20H25ClN6O2
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCN3CCN(CC3)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H25ClN6O2/c1-23-14-22-18-17(23)19(28)27(20(29)24(18)2)9-5-8-25-10-12-26(13-11-25)16-7-4-3-6-15(16)21/h3-4,6-7,14H,5,8-13H2,1-2H3
InChIKey
OFENGUGKRVJIHV-UHFFFAOYSA-N
Compound name
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.17276 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18004 203.6
[M+Na]+ 439.16198 214.9
[M-H]- 415.16548 206.7
[M+NH4]+ 434.20658 209.5
[M+K]+ 455.13592 206.0
[M+H-H2O]+ 399.17002 190.4
[M+HCOO]- 461.17096 212.0
[M+CH3COO]- 475.18661 211.3
[M+Na-2H]- 437.14743 202.1
[M]+ 416.17221 207.4
[M]- 416.17331 207.4
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.