PubChemLite - Chembl145876 (C24H21N5O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC(=O)OC2=CC=C(C=C2)C3=CN4C(=O)C5=C(N=C4N3)N(C=N5)COC(CO)CO

InChI

InChI=1S/C24H21N5O7/c30-11-18(12-31)34-14-28-13-25-20-21(28)27-23-26-19(10-29(23)22(20)32)15-6-8-17(9-7-15)36-24(33)35-16-4-2-1-3-5-16/h1-10,13,18,30-31H,11-12,14H2,(H,26,27)

InChIKey

KGPKSFCVPUINCW-UHFFFAOYSA-N

Compound name

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

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]+	492.15138	207.6
[M+Na]+	514.13332	215.5
[M-H]-	490.13682	211.6
[M+NH4]+	509.17792	210.7
[M+K]+	530.10726	210.6
[M+H-H2O]+	474.14136	196.9
[M+HCOO]-	536.14230	221.5
[M+CH3COO]-	550.15795	214.5
[M+Na-2H]-	512.11877	208.8
[M]+	491.14355	215.0
[M]-	491.14465	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.15138

207.6

[M+Na]+

514.13332

215.5

[M-H]-

490.13682

211.6

[M+NH4]+

509.17792

210.7

[M+K]+

530.10726

210.6

[M+H-H2O]+

474.14136

196.9

[M+HCOO]-

536.14230

221.5

[M+CH3COO]-

550.15795

214.5

[M+Na-2H]-

512.11877

208.8

[M]+

491.14355

215.0

[M]-

491.14465

215.0

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

Chembl145876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe