PubChemLite - Chembl149185 (C21H23N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COC(CO)CO

InChI

InChI=1S/C21H23N5O6/c1-12(2)20(30)32-14-5-3-13(4-6-14)16-7-26-19(29)17-18(24-21(26)23-16)25(10-22-17)11-31-15(8-27)9-28/h3-7,10,12,15,27-28H,8-9,11H2,1-2H3,(H,23,24)

InChIKey

SGOJZMPTJKOFIM-UHFFFAOYSA-N

Compound name

[4-[3-(1,3-dihydroxypropan-2-yloxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl] 2-methylpropanoate

Related CIDs

2D Structure

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]+	442.17211	200.8
[M+Na]+	464.15405	209.2
[M-H]-	440.15755	201.6
[M+NH4]+	459.19865	206.7
[M+K]+	480.12799	204.8
[M+H-H2O]+	424.16209	191.7
[M+HCOO]-	486.16303	213.6
[M+CH3COO]-	500.17868	224.0
[M+Na-2H]-	462.13950	199.9
[M]+	441.16428	208.2
[M]-	441.16538	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.17211

200.8

[M+Na]+

464.15405

209.2

[M-H]-

440.15755

201.6

[M+NH4]+

459.19865

206.7

[M+K]+

480.12799

204.8

[M+H-H2O]+

424.16209

191.7

[M+HCOO]-

486.16303

213.6

[M+CH3COO]-

500.17868

224.0

[M+Na-2H]-

462.13950

199.9

[M]+

441.16428

208.2

[M]-

441.16538

208.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl149185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe