PubChemLite - Triglycerin dioleate (C45H84O9)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCC(O)COCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C45H84O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)53-39-42(47)37-51-35-41(46)36-52-38-43(48)40-54-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3/b19-17-,20-18-

InChIKey

YEEQKYXTAGPUBU-CLFAGFIQSA-N

Compound name

[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propoxy]propyl] (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]+	769.61878	290.7
[M+Na]+	791.60072	291.7
[M-H]-	767.60422	279.3
[M+NH4]+	786.64532	294.6
[M+K]+	807.57466	296.8
[M+H-H2O]+	751.60876	289.2
[M+HCOO]-	813.60970	282.3
[M+CH3COO]-	827.62535	286.2
[M+Na-2H]-	789.58617	269.7
[M]+	768.61095	289.3
[M]-	768.61205	289.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.61878

290.7

[M+Na]+

791.60072

291.7

[M-H]-

767.60422

279.3

[M+NH4]+

786.64532

294.6

[M+K]+

807.57466

296.8

[M+H-H2O]+

751.60876

289.2

[M+HCOO]-

813.60970

282.3

[M+CH3COO]-

827.62535

286.2

[M+Na-2H]-

789.58617

269.7

[M]+

768.61095

289.3

[M]-

768.61205

289.3

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

Triglycerin dioleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe