CID 493042

Chembl57452

Structural Information

Molecular Formula

C₁₃H₂₄N₃O₅P

SMILES

CC(C)OP(=O)(COCCOC1=NC=NC(=C1)N)OC(C)C

InChI

InChI=1S/C13H24N3O5P/c1-10(2)20-22(17,21-11(3)4)9-18-5-6-19-13-7-12(14)15-8-16-13/h7-8,10-11H,5-6,9H2,1-4H3,(H2,14,15,16)

InChIKey

MICYRESNMJKLBA-UHFFFAOYSA-N

Compound name

6-[2-[di(propan-2-yloxy)phosphorylmethoxy]ethoxy]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 333.14536 Da
Monoisotopic Mass: 1.0
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]+	334.15264	178.9
[M+Na]+	356.13458	183.3
[M-H]-	332.13808	177.7
[M+NH4]+	351.17918	189.7
[M+K]+	372.10852	183.7
[M+H-H2O]+	316.14262	167.8
[M+HCOO]-	378.14356	202.6
[M+CH3COO]-	392.15921	212.8
[M+Na-2H]-	354.12003	178.9
[M]+	333.14481	185.6
[M]-	333.14591	185.6

Literature stripe

literature stripe

Patent stripe

patents stripe