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]+ 464.229226 212.9
[M+Na]+ 486.211168 220.7
[M-H]- 462.214674 218.3
[M+NH4]+ 481.255773 217.3
[M+K]+ 502.185108 214.4
[M+H-H2O]+ 446.219210 200.8
[M+HCOO]- 508.220151 229.4
[M+CH3COO]- 522.235801 237.4
[M+Na-2H]- 484.196616 212.7
[M]+ 463.22140142 218.6
[M]- 463.22249858 218.6
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.