PubChemLite - 1-lignoceroyl-2-erucoyl-3-g-linolenoyl-glycerol (C67H122O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29,38,44,47,64H,4-17,19-20,22-25,28,30-37,39-43,45-46,48-63H2,1-3H3/b21-18-,29-26-,38-27-,47-44-/t64-/m1/s1

InChIKey

ADUHXNKQEVTGNM-XBFJPUDCSA-N

Compound name

[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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]+	1023.9314	352.9
[M+Na]+	1045.9133	352.1
[M+NH4]+	1040.9580	354.7
[M+K]+	1061.8873	357.8
[M-H]-	1021.9169	333.3
[M+Na-2H]-	1043.8988	344.2
[M]+	1022.9236	348.9
[M]-	1022.9247	348.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1023.9314

352.9

[M+Na]+

1045.9133

352.1

[M+NH4]+

1040.9580

354.7

[M+K]+

1061.8873

357.8

[M-H]-

1021.9169

333.3

[M+Na-2H]-

1043.8988

344.2

[M]+

1022.9236

348.9

[M]-

1022.9247

348.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe