PubChemLite - Thiokojibiose octaacetate (C28H38O18S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OC(=O)C)SC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H38O18S/c1-11(29)37-9-19-22(40-14(4)32)24(42-16(6)34)26(27(45-19)44-18(8)36)47-28-25(43-17(7)35)23(41-15(5)33)21(39-13(3)31)20(46-28)10-38-12(2)30/h19-28H,9-10H2,1-8H3

InChIKey

FSHFZNOFKYDIST-UHFFFAOYSA-N

Compound name

[3,4,6-triacetyloxy-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]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]+	695.18514	276.5
[M+Na]+	717.16708	285.3
[M-H]-	693.17058	290.2
[M+NH4]+	712.21168	301.5
[M+K]+	733.14102	281.3
[M+H-H2O]+	677.17512	287.7
[M+HCOO]-	739.17606	293.5
[M+CH3COO]-	753.19171	276.6
[M+Na-2H]-	715.15253	265.5
[M]+	694.17731	284.7
[M]-	694.17841	284.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.18514

276.5

[M+Na]+

717.16708

285.3

[M-H]-

693.17058

290.2

[M+NH4]+

712.21168

301.5

[M+K]+

733.14102

281.3

[M+H-H2O]+

677.17512

287.7

[M+HCOO]-

739.17606

293.5

[M+CH3COO]-

753.19171

276.6

[M+Na-2H]-

715.15253

265.5

[M]+

694.17731

284.7

[M]-

694.17841

284.7

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

Thiokojibiose octaacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe