PubChemLite - Refchem:729689 (C18H30O13)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC1C(C(OC1(COC(=O)C)OC2C(C(C(C(O2)CO)O)O)O)CO)O

InChI

InChI=1S/C18H30O13/c1-7(2)16(26)29-15-12(23)10(5-20)30-18(15,6-27-8(3)21)31-17-14(25)13(24)11(22)9(4-19)28-17/h7,9-15,17,19-20,22-25H,4-6H2,1-3H3

InChIKey

SOFLHPFCJKLSJL-UHFFFAOYSA-N

Compound name

[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2-methylpropanoate

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]+	455.17592	195.1
[M+Na]+	477.15786	196.7
[M-H]-	453.16136	194.5
[M+NH4]+	472.20246	200.6
[M+K]+	493.13180	200.3
[M+H-H2O]+	437.16590	191.2
[M+HCOO]-	499.16684	200.1
[M+CH3COO]-	513.18249	222.7
[M+Na-2H]-	475.14331	190.3
[M]+	454.16809	198.9
[M]-	454.16919	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17592

195.1

[M+Na]+

477.15786

196.7

[M-H]-

453.16136

194.5

[M+NH4]+

472.20246

200.6

[M+K]+

493.13180

200.3

[M+H-H2O]+

437.16590

191.2

[M+HCOO]-

499.16684

200.1

[M+CH3COO]-

513.18249

222.7

[M+Na-2H]-

475.14331

190.3

[M]+

454.16809

198.9

[M]-

454.16919

198.9

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

Refchem:729689

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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