CID 6482293

Chembl355802

Structural Information

Molecular Formula
C18H29N3O3
SMILES
CCCCCCCCCC1=CC2=CN(C(=O)N=C2N1)COCCO
InChI
InChI=1S/C18H29N3O3/c1-2-3-4-5-6-7-8-9-16-12-15-13-21(14-24-11-10-22)18(23)20-17(15)19-16/h12-13,22H,2-11,14H2,1H3,(H,19,20,23)
InChIKey
FPTQHKYNMAEMBU-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-6-nonyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.2209 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.22818 182.5
[M+Na]+ 358.21012 190.1
[M-H]- 334.21362 180.0
[M+NH4]+ 353.25472 194.2
[M+K]+ 374.18406 184.1
[M+H-H2O]+ 318.21816 173.5
[M+HCOO]- 380.21910 199.8
[M+CH3COO]- 394.23475 207.3
[M+Na-2H]- 356.19557 184.4
[M]+ 335.22035 189.0
[M]- 335.22145 189.0
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.