PubChemLite - Beta-d-glucopyranose, 1-thio-, 2,3,4,6-tetraacetate (C14H20O9S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1

InChIKey

SFOZKJGZNOBSHF-RGDJUOJXSA-N

Compound name

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-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]+	365.09008	175.3
[M+Na]+	387.07202	179.8
[M-H]-	363.07552	179.0
[M+NH4]+	382.11662	186.8
[M+K]+	403.04596	182.2
[M+H-H2O]+	347.08006	169.1
[M+HCOO]-	409.08100	186.4
[M+CH3COO]-	423.09665	213.2
[M+Na-2H]-	385.05747	171.2
[M]+	364.08225	184.7
[M]-	364.08335	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.09008

175.3

[M+Na]+

387.07202

179.8

[M-H]-

363.07552

179.0

[M+NH4]+

382.11662

186.8

[M+K]+

403.04596

182.2

[M+H-H2O]+

347.08006

169.1

[M+HCOO]-

409.08100

186.4

[M+CH3COO]-

423.09665

213.2

[M+Na-2H]-

385.05747

171.2

[M]+

364.08225

184.7

[M]-

364.08335

184.7

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

Beta-d-glucopyranose, 1-thio-, 2,3,4,6-tetraacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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