CID 3024712

Brn 5660099

Structural Information

Molecular Formula
C21H25N5O3
SMILES
CC1=CC=C(C=C1)C(=O)CN2C3=C(N=C2N4CCCCC4)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C21H25N5O3/c1-14-7-9-15(10-8-14)16(27)13-26-17-18(23(2)21(29)24(3)19(17)28)22-20(26)25-11-5-4-6-12-25/h7-10H,4-6,11-13H2,1-3H3
InChIKey
MVZXMWYBZYFGGX-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.19574 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.20302 198.4
[M+Na]+ 418.18496 208.5
[M-H]- 394.18846 203.4
[M+NH4]+ 413.22956 205.5
[M+K]+ 434.15890 201.5
[M+H-H2O]+ 378.19300 186.4
[M+HCOO]- 440.19394 212.1
[M+CH3COO]- 454.20959 206.9
[M+Na-2H]- 416.17041 196.4
[M]+ 395.19519 200.4
[M]- 395.19629 200.4
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.