Schembl128339 (C26H48O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(30)36-24-21(32)18(15-28)37-26(24,16-29)38-25-23(34)22(33)20(31)17(14-27)35-25/h17-18,20-25,27-29,31-34H,2-16H2,1H3/t17-,18-,20-,21-,22+,23-,24+,25-,26+/m1/s1

InChIKey

FQGFFHBYLGJSAU-ZHBLIPIOSA-N

Compound name

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] tetradecanoate

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]+	553.321876	228.4
[M+Na]+	575.303818	226.3
[M-H]-	551.307324	224.7
[M+NH4]+	570.348423	229.4
[M+K]+	591.277758	226.4
[M+H-H2O]+	535.311860	222.7
[M+HCOO]-	597.312801	230.7
[M+CH3COO]-	611.328451	239.8
[M+Na-2H]-	573.289266	221.3
[M]+	552.31405142	233.4
[M]-	552.31514858	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.321876

228.4

[M+Na]+

575.303818

226.3

[M-H]-

551.307324

224.7

[M+NH4]+

570.348423

229.4

[M+K]+

591.277758

226.4

[M+H-H2O]+

535.311860

222.7

[M+HCOO]-

597.312801

230.7

[M+CH3COO]-

611.328451

239.8

[M+Na-2H]-

573.289266

221.3

[M]+

552.31405142

233.4

[M]-

552.31514858

233.4

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

Schembl128339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe