CID 3070300

3,7-dihydro-7-(5,6-dihydroxyhexyl)-3-ethyl-1-(1-methylethyl)-1h-purine-2,6-dione

Structural Information

Molecular Formula
C16H26N4O4
SMILES
CCN1C2=C(C(=O)N(C1=O)C(C)C)N(C=N2)CCCCC(CO)O
InChI
InChI=1S/C16H26N4O4/c1-4-19-14-13(15(23)20(11(2)3)16(19)24)18(10-17-14)8-6-5-7-12(22)9-21/h10-12,21-22H,4-9H2,1-3H3
InChIKey
UYZQOVQJYMGOEG-UHFFFAOYSA-N
Compound name
7-(5,6-dihydroxyhexyl)-3-ethyl-1-propan-2-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1954 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.20268 181.0
[M+Na]+ 361.18462 190.7
[M-H]- 337.18812 178.7
[M+NH4]+ 356.22922 191.5
[M+K]+ 377.15856 186.2
[M+H-H2O]+ 321.19266 172.7
[M+HCOO]- 383.19360 195.9
[M+CH3COO]- 397.20925 210.2
[M+Na-2H]- 359.17007 180.2
[M]+ 338.19485 187.6
[M]- 338.19595 187.6
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.