PubChemLite - D-cellobiose octaacetate (C28H38O19)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28+/m1/s1

InChIKey

WOTQVEKSRLZRSX-HYSGBLIFSA-N

Compound name

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-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	264.8
[M+Na]+	701.18996	275.1
[M-H]-	677.19346	282.6
[M+NH4]+	696.23456	291.7
[M+K]+	717.16390	270.0
[M+H-H2O]+	661.19800	276.8
[M+HCOO]-	723.19894	283.4
[M+CH3COO]-	737.21459	276.2
[M+Na-2H]-	699.17541	268.9
[M]+	678.20019	272.9
[M]-	678.20129	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.20802

264.8

[M+Na]+

701.18996

275.1

[M-H]-

677.19346

282.6

[M+NH4]+

696.23456

291.7

[M+K]+

717.16390

270.0

[M+H-H2O]+

661.19800

276.8

[M+HCOO]-

723.19894

283.4

[M+CH3COO]-

737.21459

276.2

[M+Na-2H]-

699.17541

268.9

[M]+

678.20019

272.9

[M]-

678.20129

272.9

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

D-cellobiose octaacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe