CID 5015542

8-[benzyl(methyl)amino]-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C25H29N5O4
SMILES
CCC1=CC=C(C=C1)OCC(CN2C3=C(N=C2N(C)CC4=CC=CC=C4)N(C(=O)NC3=O)C)O
InChI
InChI=1S/C25H29N5O4/c1-4-17-10-12-20(13-11-17)34-16-19(31)15-30-21-22(29(3)25(33)27-23(21)32)26-24(30)28(2)14-18-8-6-5-7-9-18/h5-13,19,31H,4,14-16H2,1-3H3,(H,27,32,33)
InChIKey
NQLOFICGMHMMKH-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.22195 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.22923 213.0
[M+Na]+ 486.21117 227.1
[M+NH4]+ 481.25577 216.5
[M+K]+ 502.18511 222.7
[M-H]- 462.21467 216.2
[M+Na-2H]- 484.19662 219.3
[M]+ 463.22140 215.7
[M]- 463.22250 215.7
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.