PubChemLite - [3,4,5-triacetoxy-6-[(3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-2-yl]methyl acetate (C27H38O17S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)SCC2C(C(C(C(O2)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C27H38O17S/c1-11(28)36-9-18-20(37-12(2)29)23(40-15(5)32)25(42-17(7)34)27(44-18)45-10-19-21(38-13(3)30)22(39-14(4)31)24(41-16(6)33)26(35-8)43-19/h18-27H,9-10H2,1-8H3

InChIKey

CZSKWESKPFKTTM-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[(3,4,5-triacetyloxy-6-methoxyoxan-2-yl)methylsulfanyl]oxan-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]+	667.19028	268.2
[M+Na]+	689.17222	276.8
[M-H]-	665.17572	279.8
[M+NH4]+	684.21682	291.0
[M+K]+	705.14616	272.4
[M+H-H2O]+	649.18026	279.1
[M+HCOO]-	711.18120	287.6
[M+CH3COO]-	725.19685	271.8
[M+Na-2H]-	687.15767	256.5
[M]+	666.18245	275.5
[M]-	666.18355	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.19028

268.2

[M+Na]+

689.17222

276.8

[M-H]-

665.17572

279.8

[M+NH4]+

684.21682

291.0

[M+K]+

705.14616

272.4

[M+H-H2O]+

649.18026

279.1

[M+HCOO]-

711.18120

287.6

[M+CH3COO]-

725.19685

271.8

[M+Na-2H]-

687.15767

256.5

[M]+

666.18245

275.5

[M]-

666.18355

275.5

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-[(3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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