PubChemLite - 1-nervonoyl-2-stearoyl-3-docosadienoyl-glycerol (C67H124O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-40-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-38-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,64H,4-16,18-19,21-24,27,30-63H2,1-3H3/b20-17-,28-25-,29-26-/t64-/m1/s1

InChIKey

MGWAUHBAKDXDEA-VIKFBVAMSA-N

Compound name

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-octadecanoyloxypropyl] (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]+	1025.9471	354.4
[M+Na]+	1047.9290	353.2
[M+NH4]+	1042.9736	356.2
[M+K]+	1063.9030	359.0
[M-H]-	1023.9325	334.1
[M+Na-2H]-	1045.9145	345.4
[M]+	1024.9393	350.1
[M]-	1024.9403	350.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1025.9471

354.4

[M+Na]+

1047.9290

353.2

[M+NH4]+

1042.9736

356.2

[M+K]+

1063.9030

359.0

[M-H]-

1023.9325

334.1

[M+Na-2H]-

1045.9145

345.4

[M]+

1024.9393

350.1

[M]-

1024.9403

350.1

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

1-nervonoyl-2-stearoyl-3-docosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe