CID 1049535

330818-23-0

Structural Information

Molecular Formula
C18H28N6O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCN4CCCCC4
InChI
InChI=1S/C18H28N6O2/c1-21-15-14(16(25)20-18(21)26)24(13-12-22-8-4-2-5-9-22)17(19-15)23-10-6-3-7-11-23/h2-13H2,1H3,(H,20,25,26)
InChIKey
ROTBXTQPYOVNKE-UHFFFAOYSA-N
Compound name
3-methyl-8-piperidin-1-yl-7-(2-piperidin-1-ylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.2274 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23468 192.1
[M+Na]+ 383.21662 198.7
[M-H]- 359.22012 192.7
[M+NH4]+ 378.26122 198.0
[M+K]+ 399.19056 191.1
[M+H-H2O]+ 343.22466 179.2
[M+HCOO]- 405.22560 200.3
[M+CH3COO]- 419.24125 198.2
[M+Na-2H]- 381.20207 190.2
[M]+ 360.22685 186.7
[M]- 360.22795 186.7
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

No patent data available for this compound.