PubChemLite - 1-stearoyl-2-osbondoyl-3-stearoyl-glycerol (C61H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,25,28,30-31,37,40,46,49,58H,4-15,17-18,20-24,26-27,29,32-36,38-39,41-45,47-48,50-57H2,1-3H3/b19-16-,28-25-,31-30-,40-37-,49-46-

InChIKey

FIHAFIIPDXOBLI-JGWQGHCXSA-N

Compound name

1,3-di(octadecanoyloxy)propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	937.82188	333.3
[M+Na]+	959.80382	333.6
[M+NH4]+	954.84842	335.2
[M+K]+	975.77776	338.0
[M-H]-	935.80732	316.4
[M+Na-2H]-	957.78927	326.8
[M]+	936.81405	330.0
[M]-	936.81515	330.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

937.82188

333.3

[M+Na]+

959.80382

333.6

[M+NH4]+

954.84842

335.2

[M+K]+

975.77776

338.0

[M-H]-

935.80732

316.4

[M+Na-2H]-

957.78927

326.8

[M]+

936.81405

330.0

[M]-

936.81515

330.0

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

1-stearoyl-2-osbondoyl-3-stearoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe