CID 3126108

313471-56-6

Structural Information

Molecular Formula
C18H30N6O2
SMILES
CCCCCCCN1C2=C(N=C1N3CCN(CC3)C)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H30N6O2/c1-4-5-6-7-8-9-24-14-15(22(3)18(26)20-16(14)25)19-17(24)23-12-10-21(2)11-13-23/h4-13H2,1-3H3,(H,20,25,26)
InChIKey
UNDIGCSJMAGCDG-UHFFFAOYSA-N
Compound name
7-heptyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.243 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25028 194.5
[M+Na]+ 385.23222 203.9
[M-H]- 361.23572 193.1
[M+NH4]+ 380.27682 201.7
[M+K]+ 401.20616 196.5
[M+H-H2O]+ 345.24026 183.2
[M+HCOO]- 407.24120 205.9
[M+CH3COO]- 421.25685 216.4
[M+Na-2H]- 383.21767 192.9
[M]+ 362.24245 196.4
[M]- 362.24355 196.4
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.