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 212.9
[M+Na]+ 486.21117 220.7
[M-H]- 462.21467 218.3
[M+NH4]+ 481.25577 217.3
[M+K]+ 502.18511 214.4
[M+H-H2O]+ 446.21921 200.8
[M+HCOO]- 508.22015 229.4
[M+CH3COO]- 522.23580 237.4
[M+Na-2H]- 484.19662 212.7
[M]+ 463.22140 218.6
[M]- 463.22250 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.