CID 3070277

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

Structural Information

Molecular Formula
C14H22N4O4
SMILES
CCN1C(=O)C2=C(N=CN2CCCCC(CO)O)N(C1=O)C
InChI
InChI=1S/C14H22N4O4/c1-3-18-13(21)11-12(16(2)14(18)22)15-9-17(11)7-5-4-6-10(20)8-19/h9-10,19-20H,3-8H2,1-2H3
InChIKey
QHEWLRHVSXNXLV-UHFFFAOYSA-N
Compound name
7-(5,6-dihydroxyhexyl)-1-ethyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1641 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17138 172.4
[M+Na]+ 333.15332 183.3
[M-H]- 309.15682 170.2
[M+NH4]+ 328.19792 184.1
[M+K]+ 349.12726 178.6
[M+H-H2O]+ 293.16136 164.2
[M+HCOO]- 355.16230 188.9
[M+CH3COO]- 369.17795 203.4
[M+Na-2H]- 331.13877 173.6
[M]+ 310.16355 178.9
[M]- 310.16465 178.9
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.