CID 135480735

97845-82-4

Structural Information

Molecular Formula
C16H25N5O4
SMILES
CCCCCC(=O)OCC(CCN1C=NC2=C1N=C(NC2=O)N)CO
InChI
InChI=1S/C16H25N5O4/c1-2-3-4-5-12(23)25-9-11(8-22)6-7-21-10-18-13-14(21)19-16(17)20-15(13)24/h10-11,22H,2-9H2,1H3,(H3,17,19,20,24)
InChIKey
JRXAKPGLXUYUOJ-UHFFFAOYSA-N
Compound name
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

351.19064 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19792 183.3
[M+Na]+ 374.17986 190.3
[M-H]- 350.18336 179.9
[M+NH4]+ 369.22446 192.1
[M+K]+ 390.15380 185.7
[M+H-H2O]+ 334.18790 174.0
[M+HCOO]- 396.18884 198.8
[M+CH3COO]- 410.20449 211.6
[M+Na-2H]- 372.16531 183.9
[M]+ 351.19009 187.3
[M]- 351.19119 187.4
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.