PubChemLite - 1-lignoceroyl-2-g-linolenoyl-3-oleoyl-glycerol (C63H114O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h18,21,26-27,34-35,42,45,60H,4-17,19-20,22-25,28-33,36-41,43-44,46-59H2,1-3H3/b21-18-,34-26-,35-27-,45-42-/t60-/m1/s1

InChIKey

JZYOAWXKTIAAOD-FJRSCSTLSA-N

Compound name

[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] tetracosanoate

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]+	967.86878	341.1
[M+Na]+	989.85072	340.7
[M+NH4]+	984.89532	343.0
[M+K]+	1005.8247	345.6
[M-H]-	965.85422	322.7
[M+Na-2H]-	987.83617	333.6
[M]+	966.86095	337.4
[M]-	966.86205	337.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

967.86878

341.1

[M+Na]+

989.85072

340.7

[M+NH4]+

984.89532

343.0

[M+K]+

1005.8247

345.6

[M-H]-

965.85422

322.7

[M+Na-2H]-

987.83617

333.6

[M]+

966.86095

337.4

[M]-

966.86205

337.4

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

1-lignoceroyl-2-g-linolenoyl-3-oleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe