PubChemLite - Chembl227943 (C29H54O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OCC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC

InChI

InChI=1S/C29H54O10/c1-3-5-7-9-11-13-15-17-24(31)36-20-22(38-25(32)18-16-14-12-10-8-6-4-2)21-37-29-28(35)27(34)26(33)23(19-30)39-29/h22-23,26-30,33-35H,3-21H2,1-2H3/t22?,23-,26-,27+,28-,29-/m1/s1

InChIKey

IQTODBJGAKFUCU-HBRGCYOCSA-N

Compound name

[2-decanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate

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]+	563.37898	240.0
[M+Na]+	585.36092	242.8
[M-H]-	561.36442	234.8
[M+NH4]+	580.40552	240.8
[M+K]+	601.33486	240.0
[M+H-H2O]+	545.36896	241.0
[M+HCOO]-	607.36990	249.9
[M+CH3COO]-	621.38555	248.1
[M+Na-2H]-	583.34637	223.7
[M]+	562.37115	237.4
[M]-	562.37225	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.37898

240.0

[M+Na]+

585.36092

242.8

[M-H]-

561.36442

234.8

[M+NH4]+

580.40552

240.8

[M+K]+

601.33486

240.0

[M+H-H2O]+

545.36896

241.0

[M+HCOO]-

607.36990

249.9

[M+CH3COO]-

621.38555

248.1

[M+Na-2H]-

583.34637

223.7

[M]+

562.37115

237.4

[M]-

562.37225

237.4

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

Chembl227943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe