CID 3061133

78720-96-4

Structural Information

Molecular Formula
C19H25N5O4
SMILES
CCN(CC1=CC=CC=C1)C2=NC3=C(N2CC(CO)O)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H25N5O4/c1-4-23(10-13-8-6-5-7-9-13)18-20-16-15(24(18)11-14(26)12-25)17(27)22(3)19(28)21(16)2/h5-9,14,25-26H,4,10-12H2,1-3H3
InChIKey
DCUFNKYDJMUSQN-UHFFFAOYSA-N
Compound name
8-[benzyl(ethyl)amino]-7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.19064 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.19792 192.6
[M+Na]+ 410.17986 202.4
[M-H]- 386.18336 195.4
[M+NH4]+ 405.22446 201.1
[M+K]+ 426.15380 197.5
[M+H-H2O]+ 370.18790 182.6
[M+HCOO]- 432.18884 210.3
[M+CH3COO]- 446.20449 223.9
[M+Na-2H]- 408.16531 193.1
[M]+ 387.19009 199.2
[M]- 387.19119 199.2
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.