PubChemLite - Sucrose oleic acid ester (C30H54O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)42-30(28(39)26(37)24(35)21(18-31)41-30)29(20-33)27(38)25(36)22(19-32)40-29/h9-10,21-22,24-28,31-33,35-39H,2-8,11-20H2,1H3/b10-9-/t21-,22-,24-,25-,26+,27+,28-,29+,30+/m1/s1

InChIKey

AECIIQVDGKYLNI-VUAWYJOHSA-N

Compound name

[(2S,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate

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]+	607.36878	241.3
[M+Na]+	629.35072	238.5
[M-H]-	605.35422	235.8
[M+NH4]+	624.39532	234.6
[M+K]+	645.32466	237.3
[M+H-H2O]+	589.35876	237.0
[M+HCOO]-	651.35970	255.6
[M+CH3COO]-	665.37535	247.9
[M+Na-2H]-	627.33617	234.3
[M]+	606.36095	245.9
[M]-	606.36205	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.36878

241.3

[M+Na]+

629.35072

238.5

[M-H]-

605.35422

235.8

[M+NH4]+

624.39532

234.6

[M+K]+

645.32466

237.3

[M+H-H2O]+

589.35876

237.0

[M+HCOO]-

651.35970

255.6

[M+CH3COO]-

665.37535

247.9

[M+Na-2H]-

627.33617

234.3

[M]+

606.36095

245.9

[M]-

606.36205

245.9

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

Sucrose oleic acid ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe