PubChemLite - [3,4-diacetoxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-3,4-dihydro-2h-pyran-2-yl]methyl acetate (C26H34O16S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(=CO1)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/C26H34O16S/c1-11(27)34-8-18-21(37-13(3)29)23(39-15(5)31)20(10-36-18)43-26-25(41-17(7)33)24(40-16(6)32)22(38-14(4)30)19(42-26)9-35-12(2)28/h10,18-19,21-26H,8-9H2,1-7H3

InChIKey

IWFQTIRKLUUOOV-UHFFFAOYSA-N

Compound name

[3,4-diacetyloxy-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-3,4-dihydro-2H-pyran-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]+	635.16402	255.2
[M+Na]+	657.14596	265.2
[M-H]-	633.14946	266.3
[M+NH4]+	652.19056	277.5
[M+K]+	673.11990	259.5
[M+H-H2O]+	617.15400	266.7
[M+HCOO]-	679.15494	275.3
[M+CH3COO]-	693.17059	264.9
[M+Na-2H]-	655.13141	245.2
[M]+	634.15619	262.1
[M]-	634.15729	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.16402

255.2

[M+Na]+

657.14596

265.2

[M-H]-

633.14946

266.3

[M+NH4]+

652.19056

277.5

[M+K]+

673.11990

259.5

[M+H-H2O]+

617.15400

266.7

[M+HCOO]-

679.15494

275.3

[M+CH3COO]-

693.17059

264.9

[M+Na-2H]-

655.13141

245.2

[M]+

634.15619

262.1

[M]-

634.15729

262.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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