PubChemLite - [3,4-diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate (C33H42O17S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)OCC2=CC=CC=C2)SC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C33H42O17S/c1-16(34)41-14-24-27(45-19(4)37)29(47-21(6)39)31(32(49-24)43-13-23-11-9-8-10-12-23)51-33-30(48-22(7)40)28(46-20(5)38)26(44-18(3)36)25(50-33)15-42-17(2)35/h8-12,24-33H,13-15H2,1-7H3

InChIKey

NQULGKUHNFEXEX-UHFFFAOYSA-N

Compound name

[3,4-diacetyloxy-6-phenylmethoxy-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]+	743.22158	256.6
[M+Na]+	765.20352	257.9
[M-H]-	741.20702	282.0
[M+NH4]+	760.24812	294.3
[M+K]+	781.17746	246.0
[M+H-H2O]+	725.21156	244.5
[M+HCOO]-	787.21250	293.9
[M+CH3COO]-	801.22815	284.8
[M+Na-2H]-	763.18897	281.7
[M]+	742.21375	274.4
[M]-	742.21485	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.22158

256.6

[M+Na]+

765.20352

257.9

[M-H]-

741.20702

282.0

[M+NH4]+

760.24812

294.3

[M+K]+

781.17746

246.0

[M+H-H2O]+

725.21156

244.5

[M+HCOO]-

787.21250

293.9

[M+CH3COO]-

801.22815

284.8

[M+Na-2H]-

763.18897

281.7

[M]+

742.21375

274.4

[M]-

742.21485

274.4

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

[3,4-diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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