PubChemLite - Chembl346449 (C23H19N5O6)

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)COCCO

InChI

InChI=1S/C23H19N5O6/c29-10-11-32-14-27-13-24-19-20(27)26-22-25-18(12-28(22)21(19)30)15-6-8-17(9-7-15)34-23(31)33-16-4-2-1-3-5-16/h1-9,12-13,29H,10-11,14H2,(H,25,26)

InChIKey

PAGQHFVMHVRROW-UHFFFAOYSA-N

Compound name

[4-[3-(2-hydroxyethoxymethyl)-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]+	462.14082	203.2
[M+Na]+	484.12276	212.9
[M-H]-	460.12626	208.4
[M+NH4]+	479.16736	208.4
[M+K]+	500.09670	207.1
[M+H-H2O]+	444.13080	192.0
[M+HCOO]-	506.13174	219.7
[M+CH3COO]-	520.14739	211.4
[M+Na-2H]-	482.10821	205.5
[M]+	461.13299	211.1
[M]-	461.13409	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.14082

203.2

[M+Na]+

484.12276

212.9

[M-H]-

460.12626

208.4

[M+NH4]+

479.16736

208.4

[M+K]+

500.09670

207.1

[M+H-H2O]+

444.13080

192.0

[M+HCOO]-

506.13174

219.7

[M+CH3COO]-

520.14739

211.4

[M+Na-2H]-

482.10821

205.5

[M]+

461.13299

211.1

[M]-

461.13409

211.1

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

Chembl346449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe