CID 648436

1,3-dimethyl-7-(3-phenylpropyl)-8-(piperidin-1-ylmethyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C22H29N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCCCC3)CCCC4=CC=CC=C4
InChI
InChI=1S/C22H29N5O2/c1-24-20-19(21(28)25(2)22(24)29)27(15-9-12-17-10-5-3-6-11-17)18(23-20)16-26-13-7-4-8-14-26/h3,5-6,10-11H,4,7-9,12-16H2,1-2H3
InChIKey
MATNVDGFLMKNBU-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(3-phenylpropyl)-8-(piperidin-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

395.23212 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.23940 201.0
[M+Na]+ 418.22134 210.1
[M-H]- 394.22484 205.2
[M+NH4]+ 413.26594 208.1
[M+K]+ 434.19528 202.2
[M+H-H2O]+ 378.22938 188.1
[M+HCOO]- 440.23032 215.0
[M+CH3COO]- 454.24597 208.9
[M+Na-2H]- 416.20679 200.0
[M]+ 395.23157 202.7
[M]- 395.23267 202.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.