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]+ 396.239396 201.0
[M+Na]+ 418.221338 210.1
[M-H]- 394.224844 205.2
[M+NH4]+ 413.265943 208.1
[M+K]+ 434.195278 202.2
[M+H-H2O]+ 378.229380 188.1
[M+HCOO]- 440.230321 215.0
[M+CH3COO]- 454.245971 208.9
[M+Na-2H]- 416.206786 200.0
[M]+ 395.23157142 202.7
[M]- 395.23266858 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.