PubChemLite - .alpha.-d-galactopyranose, 2,3,4,6-tetraacetate 1-(2,2,2-trichloroethanimidate) (C16H20Cl3NO10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(=N)C(Cl)(Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H20Cl3NO10/c1-6(21)25-5-10-11(26-7(2)22)12(27-8(3)23)13(28-9(4)24)14(29-10)30-15(20)16(17,18)19/h10-14,20H,5H2,1-4H3/t10-,11+,12+,13-,14-/m1/s1

InChIKey

IBUZGVQIKARDAF-MBJXGIAVSA-N

Compound name

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl 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]+	492.02258	187.8
[M+Na]+	514.00452	193.1
[M-H]-	490.00802	191.4
[M+NH4]+	509.04912	196.0
[M+K]+	529.97846	194.0
[M+H-H2O]+	474.01256	186.0
[M+HCOO]-	536.01350	189.4
[M+CH3COO]-	550.02915	233.7
[M+Na-2H]-	511.98997	185.3
[M]+	491.01475	198.6
[M]-	491.01585	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.02258

187.8

[M+Na]+

514.00452

193.1

[M-H]-

490.00802

191.4

[M+NH4]+

509.04912

196.0

[M+K]+

529.97846

194.0

[M+H-H2O]+

474.01256

186.0

[M+HCOO]-

536.01350

189.4

[M+CH3COO]-

550.02915

233.7

[M+Na-2H]-

511.98997

185.3

[M]+

491.01475

198.6

[M]-

491.01585

198.6

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

.alpha.-d-galactopyranose, 2,3,4,6-tetraacetate 1-(2,2,2-trichloroethanimidate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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