CID 135480734

97845-74-4

Structural Information

Molecular Formula
C22H35N5O5
SMILES
CCCCCC(=O)OCC(CCN1C=NC2=C1N=C(NC2=O)N)COC(=O)CCCCC
InChI
InChI=1S/C22H35N5O5/c1-3-5-7-9-17(28)31-13-16(14-32-18(29)10-8-6-4-2)11-12-27-15-24-19-20(27)25-22(23)26-21(19)30/h15-16H,3-14H2,1-2H3,(H3,23,25,26,30)
InChIKey
CVDWUUMREUVPOO-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hexanoyloxymethyl)butyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

449.26382 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.27110 210.3
[M+Na]+ 472.25304 214.7
[M-H]- 448.25654 207.3
[M+NH4]+ 467.29764 215.5
[M+K]+ 488.22698 210.4
[M+H-H2O]+ 432.26108 199.9
[M+HCOO]- 494.26202 224.6
[M+CH3COO]- 508.27767 232.8
[M+Na-2H]- 470.23849 207.6
[M]+ 449.26327 218.2
[M]- 449.26437 218.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe