PubChemLite - 92420-89-8 (C15H18Cl3NO10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H18Cl3NO10/c1-5(20)25-8-9(26-6(2)21)11(27-7(3)22)13(28-10(8)12(23)24-4)29-14(19)15(16,17)18/h8-11,13,19H,1-4H3/t8-,9-,10-,11+,13+/m0/s1

InChIKey

KWNIVSQDHXVNAL-HKLXJQGRSA-N

Compound name

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-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]+	478.00691	183.3
[M+Na]+	499.98885	189.0
[M-H]-	475.99235	187.0
[M+NH4]+	495.03345	192.0
[M+K]+	515.96279	190.0
[M+H-H2O]+	459.99689	181.6
[M+HCOO]-	521.99783	185.2
[M+CH3COO]-	536.01348	231.0
[M+Na-2H]-	497.97430	181.3
[M]+	476.99908	193.8
[M]-	477.00018	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.00691

183.3

[M+Na]+

499.98885

189.0

[M-H]-

475.99235

187.0

[M+NH4]+

495.03345

192.0

[M+K]+

515.96279

190.0

[M+H-H2O]+

459.99689

181.6

[M+HCOO]-

521.99783

185.2

[M+CH3COO]-

536.01348

231.0

[M+Na-2H]-

497.97430

181.3

[M]+

476.99908

193.8

[M]-

477.00018

193.8

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

92420-89-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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