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]+ 396.203016 198.4
[M+Na]+ 418.184958 208.5
[M-H]- 394.188464 203.4
[M+NH4]+ 413.229563 205.5
[M+K]+ 434.158898 201.5
[M+H-H2O]+ 378.193000 186.4
[M+HCOO]- 440.193941 212.1
[M+CH3COO]- 454.209591 206.9
[M+Na-2H]- 416.170406 196.4
[M]+ 395.19519142 200.4
[M]- 395.19628858 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.