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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.21251 178.1
[M+Na]+ 344.19445 186.2
[M-H]- 320.19795 175.8
[M+NH4]+ 339.23905 190.4
[M+K]+ 360.16839 180.4
[M+H-H2O]+ 304.20249 169.3
[M+HCOO]- 366.20343 195.8
[M+CH3COO]- 380.21908 204.3
[M+Na-2H]- 342.17990 180.5
[M]+ 321.20468 184.3
[M]- 321.20578 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.