CID 6482292

Chembl364918

Structural Information

Molecular Formula

C₁₇H₂₇N₃O₃

SMILES

CCCCCCCCC1=CC2=CN(C(=O)N=C2N1)COCCO

InChI

InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-15-11-14-12-20(13-23-10-9-21)17(22)19-16(14)18-15/h11-12,21H,2-10,13H2,1H3,(H,18,19,22)

InChIKey

NAZNOQAFFZGQCT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 321.20523 Da
Monoisotopic Mass: 2.6
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]+	322.212506	178.1
[M+Na]+	344.194448	186.2
[M-H]-	320.197954	175.8
[M+NH4]+	339.239053	190.4
[M+K]+	360.168388	180.4
[M+H-H2O]+	304.202490	169.3
[M+HCOO]-	366.203431	195.8
[M+CH3COO]-	380.219081	204.3
[M+Na-2H]-	342.179896	180.5
[M]+	321.20468142	184.3
[M]-	321.20577858	184.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.