CID 135435094

114778-69-7

Structural Information

Molecular Formula

C₁₄H₂₁N₅O₄

SMILES

CCCCCC(=O)OCCCON1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C14H21N5O4/c1-2-3-4-6-10(20)22-7-5-8-23-19-9-16-11-12(19)17-14(15)18-13(11)21/h9H,2-8H2,1H3,(H3,15,17,18,21)

InChIKey

RYOWDYGUCWBPMC-UHFFFAOYSA-N

Compound name

3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 323.15936 Da
Monoisotopic Mass: 1.4
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]+	324.16664	174.0
[M+Na]+	346.14858	182.6
[M-H]-	322.15208	172.0
[M+NH4]+	341.19318	184.7
[M+K]+	362.12252	178.5
[M+H-H2O]+	306.15662	164.5
[M+HCOO]-	368.15756	192.6
[M+CH3COO]-	382.17321	207.0
[M+Na-2H]-	344.13403	177.0
[M]+	323.15881	179.7
[M]-	323.15991	179.7

Literature stripe

literature stripe

Patent stripe

patents stripe