38925-80-3 (C26H22Cl2N4O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OCC2C(CC(O2)N3C=NC4=C3N=C(N=C4Cl)Cl)OC(=O)C5=CC=C(C=C5)C

InChI

InChI=1S/C26H22Cl2N4O5/c1-14-3-7-16(8-4-14)24(33)35-12-19-18(37-25(34)17-9-5-15(2)6-10-17)11-20(36-19)32-13-29-21-22(27)30-26(28)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3

InChIKey

GITNWEFFGFSPFZ-UHFFFAOYSA-N

Compound name

[5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

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]+	541.104016	224.3
[M+Na]+	563.085958	233.7
[M-H]-	539.089464	234.1
[M+NH4]+	558.130563	228.2
[M+K]+	579.059898	228.6
[M+H-H2O]+	523.094000	212.6
[M+HCOO]-	585.094941	229.6
[M+CH3COO]-	599.110591	231.6
[M+Na-2H]-	561.071406	218.5
[M]+	540.09619142	233.9
[M]-	540.09728858	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.104016

224.3

[M+Na]+

563.085958

233.7

[M-H]-

539.089464

234.1

[M+NH4]+

558.130563

228.2

[M+K]+

579.059898

228.6

[M+H-H2O]+

523.094000

212.6

[M+HCOO]-

585.094941

229.6

[M+CH3COO]-

599.110591

231.6

[M+Na-2H]-

561.071406

218.5

[M]+

540.09619142

233.9

[M]-

540.09728858

233.9

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

38925-80-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe