PubChemLite - 1-oleoyl-2-adrenoyl-3-homo-g-linolenoyl-glycerol (C63H106O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-29,31,33-35,38-39,42,60H,4-15,18,21-24,30,32,36-37,40-41,43-59H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,33-31-,34-27-,38-35-,42-39-/t60-/m0/s1

InChIKey

FJFQEYNMGJSGOC-JATNAISPSA-N

Compound name

[(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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-oleoyl-2-adrenoyl-3-homo-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe