PubChemLite - 1-pentadecanoyl-2-erucoyl-3-osbondoyl-glycerol (C62H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,31,33,37,40,46,49,59H,4-15,17-18,20-24,29-30,32,34-36,38-39,41-45,47-48,50-58H2,1-3H3/b19-16-,27-25-,28-26-,33-31-,40-37-,49-46-/t59-/m0/s1

InChIKey

JKJQFKWITBLFJJ-JTYIAZRHSA-N

Compound name

[(2S)-1-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-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]+	949.82188	334.6
[M+Na]+	971.80382	335.3
[M+NH4]+	966.84842	336.6
[M+K]+	987.77776	339.7
[M-H]-	947.80732	318.2
[M+Na-2H]-	969.78927	328.3
[M]+	948.81405	331.6
[M]-	948.81515	331.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

949.82188

334.6

[M+Na]+

971.80382

335.3

[M+NH4]+

966.84842

336.6

[M+K]+

987.77776

339.7

[M-H]-

947.80732

318.2

[M+Na-2H]-

969.78927

328.3

[M]+

948.81405

331.6

[M]-

948.81515

331.6

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

1-pentadecanoyl-2-erucoyl-3-osbondoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe