PubChemLite - Ethyl 3-hydroxyoctanoate o-[glucosyl-(1->6)-glucoside] (C22H40O13)

Structural Information

Molecular Formula

SMILES

CCCCCC(CC(=O)OCC)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O

InChI

InChI=1S/C22H40O13/c1-3-5-6-7-11(8-14(24)31-4-2)33-22-20(30)18(28)16(26)13(35-22)10-32-21-19(29)17(27)15(25)12(9-23)34-21/h11-13,15-23,25-30H,3-10H2,1-2H3

InChIKey

QAIPLYVRKVVKMO-UHFFFAOYSA-N

Compound name

ethyl 3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctanoate

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]+	513.25418	217.5
[M+Na]+	535.23612	218.7
[M+NH4]+	530.28072	225.2
[M+K]+	551.21006	221.7
[M-H]-	511.23962	214.2
[M+Na-2H]-	533.22157	208.7
[M]+	512.24635	215.5
[M]-	512.24745	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.25418

217.5

[M+Na]+

535.23612

218.7

[M+NH4]+

530.28072

225.2

[M+K]+

551.21006

221.7

[M-H]-

511.23962

214.2

[M+Na-2H]-

533.22157

208.7

[M]+

512.24635

215.5

[M]-

512.24745

215.5

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

Ethyl 3-hydroxyoctanoate o-[glucosyl-(1->6)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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