PubChemLite - 1-vaccenoyl-2-lignoceroyl-3-vaccenoyl-glycerol (C63H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h20-21,23-24,60H,4-19,22,25-59H2,1-3H3/b23-20-,24-21-

InChIKey

NZJOZQGTEOIRPE-XFUYORNGSA-N

Compound name

1,3-bis[[(Z)-octadec-11-enoyl]oxy]propan-2-yl 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]+	971.90008	344.3
[M+Na]+	993.88202	343.0
[M+NH4]+	988.92662	346.2
[M+K]+	1009.8560	348.3
[M-H]-	969.88552	324.5
[M+Na-2H]-	991.86747	336.1
[M]+	970.89225	340.0
[M]-	970.89335	340.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

971.90008

344.3

[M+Na]+

993.88202

343.0

[M+NH4]+

988.92662

346.2

[M+K]+

1009.8560

348.3

[M-H]-

969.88552

324.5

[M+Na-2H]-

991.86747

336.1

[M]+

970.89225

340.0

[M]-

970.89335

340.0

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

1-vaccenoyl-2-lignoceroyl-3-vaccenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe