CID 2988541

573697-31-1

Structural Information

Molecular Formula

C₁₆H₂₅N₅O₃

SMILES

CCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCOCC3

InChI

InChI=1S/C16H25N5O3/c1-4-5-6-21-12(11-20-7-9-24-10-8-20)17-14-13(21)15(22)19(3)16(23)18(14)2/h4-11H2,1-3H3

InChIKey

LNBVFVNCNKZBRN-UHFFFAOYSA-N

Compound name

7-butyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 335.19574 Da
Monoisotopic Mass: 0.3
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]+	336.203016	183.6
[M+Na]+	358.184958	194.4
[M-H]-	334.188464	185.8
[M+NH4]+	353.229563	192.7
[M+K]+	374.158898	190.0
[M+H-H2O]+	318.193000	173.0
[M+HCOO]-	380.193941	197.8
[M+CH3COO]-	394.209591	212.4
[M+Na-2H]-	356.170406	183.9
[M]+	335.19519142	188.2
[M]-	335.19628858	188.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.