PubChemLite - 9042-11-9 (C20H36O16)

Structural Information

Molecular Formula

SMILES

COCC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC)CO)CO)O)O)O

InChI

InChI=1S/C20H36O16/c1-30-5-8-9(23)10(24)13(27)19(34-8)35-17-7(4-22)33-20(15(29)12(17)26)36-16-6(3-21)32-18(31-2)14(28)11(16)25/h6-29H,3-5H2,1-2H3

InChIKey

GFZFEWWPMNSVBS-UHFFFAOYSA-N

Compound name

2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol

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]+	533.20758	220.7
[M+Na]+	555.18952	220.0
[M-H]-	531.19302	212.4
[M+NH4]+	550.23412	219.4
[M+K]+	571.16346	219.5
[M+H-H2O]+	515.19756	214.5
[M+HCOO]-	577.19850	221.7
[M+CH3COO]-	591.21415	240.6
[M+Na-2H]-	553.17497	243.9
[M]+	532.19975	215.9
[M]-	532.20085	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.20758

220.7

[M+Na]+

555.18952

220.0

[M-H]-

531.19302

212.4

[M+NH4]+

550.23412

219.4

[M+K]+

571.16346

219.5

[M+H-H2O]+

515.19756

214.5

[M+HCOO]-

577.19850

221.7

[M+CH3COO]-

591.21415

240.6

[M+Na-2H]-

553.17497

243.9

[M]+

532.19975

215.9

[M]-

532.20085

215.9

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

9042-11-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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