Ebuloside (C21H32O10)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2OC(=O)CC(C)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C21H32O10/c1-9(2)4-15(24)31-20-16-10(3)13(23)5-12(16)11(7-28-20)8-29-21-19(27)18(26)17(25)14(6-22)30-21/h7,9-10,12,14,16-22,25-27H,4-6,8H2,1-3H3/t10-,12+,14+,16+,17+,18-,19+,20-,21+/m0/s1

InChIKey

XKQWFBQKSSYGBS-WPHWWJDCSA-N

Compound name

[(1S,4aS,7R,7aS)-7-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-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]+	445.206826	201.7
[M+Na]+	467.188768	204.2
[M-H]-	443.192274	204.4
[M+NH4]+	462.233373	208.4
[M+K]+	483.162708	205.1
[M+H-H2O]+	427.196810	196.5
[M+HCOO]-	489.197751	207.4
[M+CH3COO]-	503.213401	227.5
[M+Na-2H]-	465.174216	195.4
[M]+	444.19900142	203.6
[M]-	444.20009858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.206826

201.7

[M+Na]+

467.188768

204.2

[M-H]-

443.192274

204.4

[M+NH4]+

462.233373

208.4

[M+K]+

483.162708

205.1

[M+H-H2O]+

427.196810

196.5

[M+HCOO]-

489.197751

207.4

[M+CH3COO]-

503.213401

227.5

[M+Na-2H]-

465.174216

195.4

[M]+

444.19900142

203.6

[M]-

444.20009858

203.6

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

Ebuloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe