PubChemLite - 1-lignoceroyl-2-nervonoyl-3-a-linolenoyl-glycerol (C69H126O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C69H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29,40,66H,4-8,10-11,13-17,19-20,22-25,28,30-39,41-65H2,1-3H3/b12-9-,21-18-,29-26-,40-27-/t66-/m1/s1

InChIKey

VGWHRTLYNRVGQS-HJMQNBBOSA-N

Compound name

[(2S)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-[(Z)-tetracos-15-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]+	1051.9627	350.1
[M+Na]+	1073.9446	353.4
[M-H]-	1049.9481	330.6
[M+NH4]+	1068.9892	358.2
[M+K]+	1089.9186	366.4
[M+H-H2O]+	1033.9527	349.5
[M+HCOO]-	1095.9536	343.6
[M+CH3COO]-	1109.9693	343.3
[M+Na-2H]-	1071.9301	325.2
[M]+	1050.9549	353.3
[M]-	1050.9559	353.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1051.9627

350.1

[M+Na]+

1073.9446

353.4

[M-H]-

1049.9481

330.6

[M+NH4]+

1068.9892

358.2

[M+K]+

1089.9186

366.4

[M+H-H2O]+

1033.9527

349.5

[M+HCOO]-

1095.9536

343.6

[M+CH3COO]-

1109.9693

343.3

[M+Na-2H]-

1071.9301

325.2

[M]+

1050.9549

353.3

[M]-

1050.9559

353.3

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

1-lignoceroyl-2-nervonoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe