PubChemLite - Schembl7591500 (C17H17Cl3N2O6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)COC

InChI

InChI=1S/C17H17Cl3N2O6/c1-7(23)26-14-13(6-25-3)28-16(15(14)27-8(2)24)22-12-5-10(19)9(18)4-11(12)21-17(22)20/h4-5,13-16H,6H2,1-3H3/t13-,14-,15-,16-/m1/s1

InChIKey

XUQRUYTUUXRETK-KLHDSHLOSA-N

Compound name

[(2R,3R,4R,5R)-4-acetyloxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate

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]+	451.02251	196.2
[M+Na]+	473.00445	207.5
[M-H]-	449.00795	201.8
[M+NH4]+	468.04905	208.1
[M+K]+	488.97839	204.3
[M+H-H2O]+	433.01249	190.8
[M+HCOO]-	495.01343	200.1
[M+CH3COO]-	509.02908	226.1
[M+Na-2H]-	470.98990	191.5
[M]+	450.01468	208.2
[M]-	450.01578	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.02251

196.2

[M+Na]+

473.00445

207.5

[M-H]-

449.00795

201.8

[M+NH4]+

468.04905

208.1

[M+K]+

488.97839

204.3

[M+H-H2O]+

433.01249

190.8

[M+HCOO]-

495.01343

200.1

[M+CH3COO]-

509.02908

226.1

[M+Na-2H]-

470.98990

191.5

[M]+

450.01468

208.2

[M]-

450.01578

208.2

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

Schembl7591500

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe