CID 3070284

86257-22-9

Structural Information

Molecular Formula
C18H30N4O4
SMILES
CCCCCN1C(=O)C2=C(N=CN2CCCCC(CO)O)N(C1=O)CC
InChI
InChI=1S/C18H30N4O4/c1-3-5-7-11-22-17(25)15-16(21(4-2)18(22)26)19-13-20(15)10-8-6-9-14(24)12-23/h13-14,23-24H,3-12H2,1-2H3
InChIKey
AXWFSJQUYWLVTD-UHFFFAOYSA-N
Compound name
7-(5,6-dihydroxyhexyl)-3-ethyl-1-pentylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.2267 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.23398 189.9
[M+Na]+ 389.21592 199.0
[M-H]- 365.21942 187.1
[M+NH4]+ 384.26052 199.4
[M+K]+ 405.18986 193.5
[M+H-H2O]+ 349.22396 181.0
[M+HCOO]- 411.22490 205.1
[M+CH3COO]- 425.24055 215.0
[M+Na-2H]- 387.20137 189.2
[M]+ 366.22615 197.8
[M]- 366.22725 197.8
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.