PubChemLite - 1-nervonoyl-2-a-linolenoyl-3-homo-g-linolenoyl-glycerol (C65H112O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-37-34-29-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,25-29,36-37,39,62H,4-8,10-11,13-16,19,22-24,30-35,38,40-61H2,1-3H3/b12-9-,20-17-,21-18-,28-25-,29-26-,36-27-,39-37-/t62-/m1/s1

InChIKey

ZLAOJYSLKNPBEI-IMCHAWSJSA-N

Compound name

[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]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]+	989.85318	333.8
[M+Na]+	1011.8351	339.5
[M-H]-	987.83862	318.1
[M+NH4]+	1006.8797	342.7
[M+K]+	1027.8091	349.4
[M+H-H2O]+	971.84316	333.6
[M+HCOO]-	1033.8441	331.1
[M+CH3COO]-	1047.8598	331.4
[M+Na-2H]-	1009.8206	311.5
[M]+	988.84535	335.6
[M]-	988.84645	335.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

989.85318

333.8

[M+Na]+

1011.8351

339.5

[M-H]-

987.83862

318.1

[M+NH4]+

1006.8797

342.7

[M+K]+

1027.8091

349.4

[M+H-H2O]+

971.84316

333.6

[M+HCOO]-

1033.8441

331.1

[M+CH3COO]-

1047.8598

331.4

[M+Na-2H]-

1009.8206

311.5

[M]+

988.84535

335.6

[M]-

988.84645

335.6

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-homo-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe