Compound np-019245 (C17H30O12)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O

InChI

InChI=1S/C17H30O12/c1-3-6(2)15(25)28-14-10(21)8(5-19)27-17(13(14)24)29-16-12(23)11(22)9(20)7(4-18)26-16/h6-14,16-24H,3-5H2,1-2H3/t6?,7-,8-,9-,10-,11+,12-,13-,14+,16-,17-/m1/s1

InChIKey

SFAOCCXTEHOWEV-AGJOLMTFSA-N

Compound name

[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] 2-methylbutanoate

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]+	427.181016	195.2
[M+Na]+	449.162958	196.3
[M-H]-	425.166464	193.1
[M+NH4]+	444.207563	197.7
[M+K]+	465.136898	198.6
[M+H-H2O]+	409.171000	188.3
[M+HCOO]-	471.171941	197.5
[M+CH3COO]-	485.187591	218.9
[M+Na-2H]-	447.148406	188.9
[M]+	426.17319142	194.7
[M]-	426.17428858	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.181016

195.2

[M+Na]+

449.162958

196.3

[M-H]-

425.166464

193.1

[M+NH4]+

444.207563

197.7

[M+K]+

465.136898

198.6

[M+H-H2O]+

409.171000

188.3

[M+HCOO]-

471.171941

197.5

[M+CH3COO]-

485.187591

218.9

[M+Na-2H]-

447.148406

188.9

[M]+

426.17319142

194.7

[M]-

426.17428858

194.7

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

Compound np-019245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe