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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe