CID 4079973

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

Structural Information

Molecular Formula
C26H39N5O2
SMILES
CCCCCCCCCCCCN1C2=C(N=C1N(C)CC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C26H39N5O2/c1-4-5-6-7-8-9-10-11-12-16-19-31-22-23(30(3)26(33)28-24(22)32)27-25(31)29(2)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3,(H,28,32,33)
InChIKey
LVJMAZKCIDSBFS-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-7-dodecyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.31036 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.31764 216.8
[M+Na]+ 476.29958 229.3
[M+NH4]+ 471.34418 220.5
[M+K]+ 492.27352 222.6
[M-H]- 452.30308 218.4
[M+Na-2H]- 474.28503 220.7
[M]+ 453.30981 218.8
[M]- 453.31091 218.8
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.