PubChemLite - 6-o-capryloylsucrose (C20H36O12)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1

InChIKey

AWSYOWHJNGZJGU-OASARBKBSA-N

Compound name

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl octanoate

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]+	469.22795	204.1
[M+Na]+	491.20989	204.7
[M-H]-	467.21339	201.5
[M+NH4]+	486.25449	208.5
[M+K]+	507.18383	205.6
[M+H-H2O]+	451.21793	199.2
[M+HCOO]-	513.21887	208.4
[M+CH3COO]-	527.23452	223.0
[M+Na-2H]-	489.19534	199.5
[M]+	468.22012	207.1
[M]-	468.22122	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22795

204.1

[M+Na]+

491.20989

204.7

[M-H]-

467.21339

201.5

[M+NH4]+

486.25449

208.5

[M+K]+

507.18383

205.6

[M+H-H2O]+

451.21793

199.2

[M+HCOO]-

513.21887

208.4

[M+CH3COO]-

527.23452

223.0

[M+Na-2H]-

489.19534

199.5

[M]+

468.22012

207.1

[M]-

468.22122

207.1

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

6-o-capryloylsucrose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe