CID 3802270

359901-50-1

Structural Information

Molecular Formula
C21H29N5O2
SMILES
CCCCCCNC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C21H29N5O2/c1-5-6-7-8-12-22-20-23-18-17(19(27)25(4)21(28)24(18)3)26(20)14-16-11-9-10-15(2)13-16/h9-11,13H,5-8,12,14H2,1-4H3,(H,22,23)
InChIKey
WQVJVZZMDDKGMG-UHFFFAOYSA-N
Compound name
8-(hexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

383.23212 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.23940 197.6
[M+Na]+ 406.22134 209.0
[M-H]- 382.22484 201.3
[M+NH4]+ 401.26594 207.6
[M+K]+ 422.19528 201.8
[M+H-H2O]+ 366.22938 186.8
[M+HCOO]- 428.23032 217.5
[M+CH3COO]- 442.24597 227.0
[M+Na-2H]- 404.20679 198.2
[M]+ 383.23157 205.3
[M]- 383.23267 205.3
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.