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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.19688 173.7
[M+Na]+ 330.17882 182.2
[M-H]- 306.18232 171.5
[M+NH4]+ 325.22342 186.6
[M+K]+ 346.15276 176.7
[M+H-H2O]+ 290.18686 165.1
[M+HCOO]- 352.18780 191.7
[M+CH3COO]- 366.20345 201.4
[M+Na-2H]- 328.16427 176.6
[M]+ 307.18905 179.5
[M]- 307.19015 179.5
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.