PubChemLite - Sucrose octaacetate (C28H38O19)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1

InChIKey

ZIJKGAXBCRWEOL-SAXBRCJISA-N

Compound name

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]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]+	679.20802	261.0
[M+Na]+	701.18996	258.6
[M+NH4]+	696.23456	268.7
[M+K]+	717.16390	260.1
[M-H]-	677.19346	268.1
[M+Na-2H]-	699.17541	262.8
[M]+	678.20019	263.9
[M]-	678.20129	263.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.20802

261.0

[M+Na]+

701.18996

258.6

[M+NH4]+

696.23456

268.7

[M+K]+

717.16390

260.1

[M-H]-

677.19346

268.1

[M+Na-2H]-

699.17541

262.8

[M]+

678.20019

263.9

[M]-

678.20129

263.9

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

Sucrose octaacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe