CID 3071354

87798-91-2

Structural Information

Molecular Formula
C21H26Cl2N6O2
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCN3CCN(CC3)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H26Cl2N6O2/c1-25-14-24-19-18(25)20(30)29(21(31)26(19)2)8-4-3-7-27-9-11-28(12-10-27)15-5-6-16(22)17(23)13-15/h5-6,13-14H,3-4,7-12H2,1-2H3
InChIKey
VNIBVDLQKHBBMA-UHFFFAOYSA-N
Compound name
1-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]butyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.14944 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.15672 212.3
[M+Na]+ 487.13866 224.0
[M-H]- 463.14216 214.6
[M+NH4]+ 482.18326 217.0
[M+K]+ 503.11260 214.6
[M+H-H2O]+ 447.14670 198.9
[M+HCOO]- 509.14764 215.1
[M+CH3COO]- 523.16329 219.0
[M+Na-2H]- 485.12411 208.9
[M]+ 464.14889 217.6
[M]- 464.14999 217.6
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.