CID 6482291

Chembl373143

Structural Information

Molecular Formula

C₁₆H₂₅N₃O₃

SMILES

CCCCCCCC1=CC2=CN(C(=O)N=C2N1)COCCO

InChI

InChI=1S/C16H25N3O3/c1-2-3-4-5-6-7-14-10-13-11-19(12-22-9-8-20)16(21)18-15(13)17-14/h10-11,20H,2-9,12H2,1H3,(H,17,18,21)

InChIKey

WODHORDXAOPQGX-UHFFFAOYSA-N

Compound name

6-heptyl-3-(2-hydroxyethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 307.1896 Da
Monoisotopic Mass: 2.0
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]+	308.196876	173.7
[M+Na]+	330.178818	182.2
[M-H]-	306.182324	171.5
[M+NH4]+	325.223423	186.6
[M+K]+	346.152758	176.7
[M+H-H2O]+	290.186860	165.1
[M+HCOO]-	352.187801	191.7
[M+CH3COO]-	366.203451	201.4
[M+Na-2H]-	328.164266	176.6
[M]+	307.18905142	179.5
[M]-	307.19014858	179.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.