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 217.5
[M+Na]+ 476.29958 224.4
[M-H]- 452.30308 219.6
[M+NH4]+ 471.34418 223.8
[M+K]+ 492.27352 216.7
[M+H-H2O]+ 436.30762 205.4
[M+HCOO]- 498.30856 234.8
[M+CH3COO]- 512.32421 239.6
[M+Na-2H]- 474.28503 216.2
[M]+ 453.30981 225.4
[M]- 453.31091 225.4
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.