PubChemLite - 1,3,4,6-tetra-o-acetyl-2-chloroacetamido-2-deoxy-beta-glucopyranose (C16H22ClNO10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)NC(=O)CCl)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H22ClNO10/c1-7(19)24-6-11-14(25-8(2)20)15(26-9(3)21)13(18-12(23)5-17)16(28-11)27-10(4)22/h11,13-16H,5-6H2,1-4H3,(H,18,23)/t11-,13-,14-,15-,16-/m1/s1

InChIKey

FRQAGJSNWYVMNG-JPIRQXTESA-N

Compound name

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-chloroacetyl)amino]oxan-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]+	424.10051	184.5
[M+Na]+	446.08245	189.0
[M-H]-	422.08595	188.5
[M+NH4]+	441.12705	194.0
[M+K]+	462.05639	191.2
[M+H-H2O]+	406.09049	179.2
[M+HCOO]-	468.09143	196.7
[M+CH3COO]-	482.10708	226.4
[M+Na-2H]-	444.06790	180.9
[M]+	423.09268	194.3
[M]-	423.09378	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.10051

184.5

[M+Na]+

446.08245

189.0

[M-H]-

422.08595

188.5

[M+NH4]+

441.12705

194.0

[M+K]+

462.05639

191.2

[M+H-H2O]+

406.09049

179.2

[M+HCOO]-

468.09143

196.7

[M+CH3COO]-

482.10708

226.4

[M+Na-2H]-

444.06790

180.9

[M]+

423.09268

194.3

[M]-

423.09378

194.3

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

1,3,4,6-tetra-o-acetyl-2-chloroacetamido-2-deoxy-beta-glucopyranose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe