PubChemLite - 1,3,4,6-tetra-o-acetyl-2-deoxy-2-(fluoroacetamido)-beta-d-glucose (C16H22FNO10)

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)CF)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H22FNO10/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

NAHRHHCRHQYYSV-JPIRQXTESA-N

Compound name

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-fluoroacetyl)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]+	408.13005	183.8
[M+Na]+	430.11199	187.5
[M-H]-	406.11549	185.9
[M+NH4]+	425.15659	210.4
[M+K]+	446.08593	191.0
[M+H-H2O]+	390.12003	176.0
[M+HCOO]-	452.12097	198.9
[M+CH3COO]-	466.13662	225.6
[M+Na-2H]-	428.09744	179.5
[M]+	407.12222	190.0
[M]-	407.12332	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.13005

183.8

[M+Na]+

430.11199

187.5

[M-H]-

406.11549

185.9

[M+NH4]+

425.15659

210.4

[M+K]+

446.08593

191.0

[M+H-H2O]+

390.12003

176.0

[M+HCOO]-

452.12097

198.9

[M+CH3COO]-

466.13662

225.6

[M+Na-2H]-

428.09744

179.5

[M]+

407.12222

190.0

[M]-

407.12332

190.0

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-deoxy-2-(fluoroacetamido)-beta-d-glucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe