PubChemLite - 150607-96-8 (C21H30Cl3NO10)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)C(C)C)OC(=N)C(Cl)(Cl)Cl)C(=O)OC)OC(=O)C(C)C

InChI

InChI=1S/C21H30Cl3NO10/c1-8(2)15(26)31-11-12(32-16(27)9(3)4)14(33-17(28)10(5)6)19(34-13(11)18(29)30-7)35-20(25)21(22,23)24/h8-14,19,25H,1-7H3/t11-,12-,13-,14+,19+/m0/s1

InChIKey

CCIDTXJAPRZHSL-BXIXQQKLSA-N

Compound name

methyl (2S,3S,4S,5R,6R)-3,4,5-tris(2-methylpropanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate

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]+	562.10078	202.6
[M+Na]+	584.08272	205.7
[M-H]-	560.08622	233.3
[M+NH4]+	579.12732	238.8
[M+K]+	600.05666	207.4
[M+H-H2O]+	544.09076	201.4
[M+HCOO]-	606.09170	228.5
[M+CH3COO]-	620.10735	249.9
[M+Na-2H]-	582.06817	195.7
[M]+	561.09295	228.1
[M]-	561.09405	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.10078

202.6

[M+Na]+

584.08272

205.7

[M-H]-

560.08622

233.3

[M+NH4]+

579.12732

238.8

[M+K]+

600.05666

207.4

[M+H-H2O]+

544.09076

201.4

[M+HCOO]-

606.09170

228.5

[M+CH3COO]-

620.10735

249.9

[M+Na-2H]-

582.06817

195.7

[M]+

561.09295

228.1

[M]-

561.09405

228.1

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

150607-96-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe