PubChemLite - 1-nervonoyl-2-a-linolenoyl-3-stearidonoyl-glycerol (C63H106O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H106O6/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/h8-9,11-12,17-18,20-21,25-28,34-35,40,43,60H,4-7,10,13-16,19,22-24,29-33,36-39,41-42,44-59H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,34-26-,35-27-,43-40-/t60-/m1/s1

InChIKey

XMEDZNCDBPSROA-MJBKJXDCSA-N

Compound name

[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (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]+	959.80623	334.3
[M+Na]+	981.78817	335.7
[M+NH4]+	976.83277	336.3
[M+K]+	997.76211	340.0
[M-H]-	957.79167	319.1
[M+Na-2H]-	979.77362	328.5
[M]+	958.79840	331.8
[M]-	958.79950	331.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

959.80623

334.3

[M+Na]+

981.78817

335.7

[M+NH4]+

976.83277

336.3

[M+K]+

997.76211

340.0

[M-H]-

957.79167

319.1

[M+Na-2H]-

979.77362

328.5

[M]+

958.79840

331.8

[M]-

958.79950

331.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe