13-(beta-d-glucosyloxy)docosanoate (C28H54O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22?,23-,25-,26+,27-,28-/m1/s1

InChIKey

MVSYTBQOJXSHFZ-SFOFOFCKSA-N

Compound name

13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoic acid

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]+	519.389176	233.9
[M+Na]+	541.371118	230.3
[M-H]-	517.374624	227.5
[M+NH4]+	536.415723	227.5
[M+K]+	557.345058	227.1
[M+H-H2O]+	501.379160	225.5
[M+HCOO]-	563.380101	242.3
[M+CH3COO]-	577.395751	239.8
[M+Na-2H]-	539.356566	223.9
[M]+	518.38135142	238.9
[M]-	518.38244858	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.389176

233.9

[M+Na]+

541.371118

230.3

[M-H]-

517.374624

227.5

[M+NH4]+

536.415723

227.5

[M+K]+

557.345058

227.1

[M+H-H2O]+

501.379160

225.5

[M+HCOO]-

563.380101

242.3

[M+CH3COO]-

577.395751

239.8

[M+Na-2H]-

539.356566

223.9

[M]+

518.38135142

238.9

[M]-

518.38244858

238.9

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

13-(beta-d-glucosyloxy)docosanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe