PubChemLite - [3,4,5-triacetoxy-6-[4,5-diacetoxy-6-(acetoxymethyl)-2-acetylsulfanyl-tetrahydropyran-3-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate (C28H38O17S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)SC2C(C(C(OC2SC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H38O17S2/c1-11(29)37-9-19-21(39-13(3)31)23(41-15(5)33)25(43-17(7)35)27(44-19)47-26-24(42-16(6)34)22(40-14(4)32)20(10-38-12(2)30)45-28(26)46-18(8)36/h19-28H,9-10H2,1-8H3

InChIKey

JPXTXZGKSZXXJP-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-2-acetylsulfanyloxan-3-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]+	711.16228	285.7
[M+Na]+	733.14422	292.7
[M-H]-	709.14772	295.1
[M+NH4]+	728.18882	308.5
[M+K]+	749.11816	290.0
[M+H-H2O]+	693.15226	296.1
[M+HCOO]-	755.15320	300.9
[M+CH3COO]-	769.16885	276.7
[M+Na-2H]-	731.12967	260.4
[M]+	710.15445	293.9
[M]-	710.15555	293.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.16228

285.7

[M+Na]+

733.14422

292.7

[M-H]-

709.14772

295.1

[M+NH4]+

728.18882

308.5

[M+K]+

749.11816

290.0

[M+H-H2O]+

693.15226

296.1

[M+HCOO]-

755.15320

300.9

[M+CH3COO]-

769.16885

276.7

[M+Na-2H]-

731.12967

260.4

[M]+

710.15445

293.9

[M]-

710.15555

293.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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