CID 1504406

96885-57-3

Structural Information

Molecular Formula

C₂₁H₂₅N₅O₄

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C21H25N5O4/c1-23-18-17(19(28)24(2)21(23)29)26(20(22-18)25-11-5-4-6-12-25)13-16(27)14-7-9-15(30-3)10-8-14/h7-10H,4-6,11-13H2,1-3H3

InChIKey

SQSYEEJQSVKUJX-UHFFFAOYSA-N

Compound name

7-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 411.19064 Da
Monoisotopic Mass: 2.4
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]+	412.197916	200.6
[M+Na]+	434.179858	210.4
[M-H]-	410.183364	205.6
[M+NH4]+	429.224463	206.9
[M+K]+	450.153798	204.2
[M+H-H2O]+	394.187900	188.5
[M+HCOO]-	456.188841	214.4
[M+CH3COO]-	470.204491	208.9
[M+Na-2H]-	432.165306	198.9
[M]+	411.19009142	204.0
[M]-	411.19118858	204.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.