CID 4347096

476481-75-1

Structural Information

Molecular Formula
C25H36N6O2
SMILES
CCCCCCCCCN1C2=C(N=C1N3CCN(CC3)C4=CC=CC=C4)N(C(=O)NC2=O)C
InChI
InChI=1S/C25H36N6O2/c1-3-4-5-6-7-8-12-15-31-21-22(28(2)25(33)27-23(21)32)26-24(31)30-18-16-29(17-19-30)20-13-10-9-11-14-20/h9-11,13-14H,3-8,12,15-19H2,1-2H3,(H,27,32,33)
InChIKey
MLVNPKOCDZZPTP-UHFFFAOYSA-N
Compound name
3-methyl-7-nonyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.28998 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.29726 218.1
[M+Na]+ 475.27920 225.2
[M-H]- 451.28270 219.0
[M+NH4]+ 470.32380 220.7
[M+K]+ 491.25314 215.6
[M+H-H2O]+ 435.28724 204.3
[M+HCOO]- 497.28818 228.1
[M+CH3COO]- 511.30383 223.1
[M+Na-2H]- 473.26465 215.1
[M]+ 452.28943 219.3
[M]- 452.29053 219.3
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

No patent data available for this compound.