PubChemLite - Sucrose distearate (C48H90O13)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)COC(=O)CCCCCCCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(50)57-36-39-42(52)44(54)45(55)47(59-39)61-48(46(56)43(53)38(35-49)60-48)37-58-41(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-47,49,52-56H,3-37H2,1-2H3/t38-,39-,42-,43-,44+,45-,46+,47-,48+/m1/s1

InChIKey

FOLJTMYCYXSPFQ-CJKAUBRRSA-N

Compound name

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

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]+	875.64538	303.5
[M+Na]+	897.62732	300.1
[M+NH4]+	892.67192	299.3
[M+K]+	913.60126	302.1
[M-H]-	873.63082	291.9
[M+Na-2H]-	895.61277	298.7
[M]+	874.63755	299.6
[M]-	874.63865	299.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.64538

303.5

[M+Na]+

897.62732

300.1

[M+NH4]+

892.67192

299.3

[M+K]+

913.60126

302.1

[M-H]-

873.63082

291.9

[M+Na-2H]-

895.61277

298.7

[M]+

874.63755

299.6

[M]-

874.63865

299.6

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

Sucrose distearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe