CID 5216665

8-(benzyl(methyl)amino)-7-isopentyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C20H27N5O2
SMILES
CC(C)CCN1C2=C(N=C1N(C)CC3=CC=CC=C3)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C20H27N5O2/c1-14(2)11-12-25-16-17(23(4)20(27)24(5)18(16)26)21-19(25)22(3)13-15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3
InChIKey
IYYZDDJAOADNLC-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.21646 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.22374 191.5
[M+Na]+ 392.20568 202.3
[M-H]- 368.20918 196.7
[M+NH4]+ 387.25028 202.4
[M+K]+ 408.17962 197.2
[M+H-H2O]+ 352.21372 180.9
[M+HCOO]- 414.21466 211.4
[M+CH3COO]- 428.23031 226.8
[M+Na-2H]- 390.19113 191.9
[M]+ 369.21591 199.3
[M]- 369.21701 199.3
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.