PubChemLite - Tg(24:1(15z)/14:1(9z)/22:5(4z,7z,10z,13z,16z)) (C63H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-37-39-42-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-40-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h15,17-18,20,24-27,32,34,38,41,46,49,60H,4-14,16,19,21-23,28-31,33,35-37,39-40,42-45,47-48,50-59H2,1-3H3/b18-15-,20-17-,26-24-,27-25-,34-32-,41-38-,49-46-/t60-/m1/s1

InChIKey

OFMKIJCXOULKTR-ADJKMPCTSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-tetracos-15-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]+	961.82188	336.0
[M+Na]+	983.80382	337.0
[M+NH4]+	978.84842	338.0
[M+K]+	999.77776	341.5
[M-H]-	959.80732	320.0
[M+Na-2H]-	981.78927	329.8
[M]+	960.81405	333.2
[M]-	960.81515	333.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.82188

336.0

[M+Na]+

983.80382

337.0

[M+NH4]+

978.84842

338.0

[M+K]+

999.77776

341.5

[M-H]-

959.80732

320.0

[M+Na-2H]-

981.78927

329.8

[M]+

960.81405

333.2

[M]-

960.81515

333.2

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

Tg(24:1(15z)/14:1(9z)/22:5(4z,7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe