PubChemLite - Schembl7041591 (C20H23Cl3N2O6)

Structural Information

Molecular Formula

SMILES

CCCCOC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2Cl)Cl)Cl)OC(=O)C)OC(=O)C

InChI

InChI=1S/C20H23Cl3N2O6/c1-4-5-6-28-9-16-17(29-10(2)26)18(30-11(3)27)19(31-16)25-15-8-13(22)12(21)7-14(15)24-20(25)23/h7-8,16-19H,4-6,9H2,1-3H3/t16-,17-,18-,19-/m1/s1

InChIKey

WMYIKWKUCOVDJN-NCXUSEDFSA-N

Compound name

[(2R,3R,4R,5R)-4-acetyloxy-2-(butoxymethyl)-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]+	493.06944	209.7
[M+Na]+	515.05138	219.7
[M-H]-	491.05488	214.7
[M+NH4]+	510.09598	219.9
[M+K]+	531.02532	215.9
[M+H-H2O]+	475.05942	203.7
[M+HCOO]-	537.06036	212.6
[M+CH3COO]-	551.07601	234.2
[M+Na-2H]-	513.03683	203.4
[M]+	492.06161	222.7
[M]-	492.06271	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.06944

209.7

[M+Na]+

515.05138

219.7

[M-H]-

491.05488

214.7

[M+NH4]+

510.09598

219.9

[M+K]+

531.02532

215.9

[M+H-H2O]+

475.05942

203.7

[M+HCOO]-

537.06036

212.6

[M+CH3COO]-

551.07601

234.2

[M+Na-2H]-

513.03683

203.4

[M]+

492.06161

222.7

[M]-

492.06271

222.7

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

Schembl7041591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe