PubChemLite - 1-g-linolenoyl-2-palmitoyl-3-g-linolenoyl-glycerol (C55H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,32-33,35-36,52H,4-15,18,21-24,29-31,34,37-51H2,1-3H3/b19-16-,20-17-,27-25-,28-26-,35-32-,36-33-

InChIKey

HAXLABLTTFCMOV-CVFLZERTSA-N

Compound name

[2-hexadecanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	851.71228	312.5
[M+Na]+	873.69422	313.8
[M+NH4]+	868.73882	314.6
[M+K]+	889.66816	316.9
[M-H]-	849.69772	298.3
[M+Na-2H]-	871.67967	308.3
[M]+	850.70445	309.9
[M]-	850.70555	309.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

851.71228

312.5

[M+Na]+

873.69422

313.8

[M+NH4]+

868.73882

314.6

[M+K]+

889.66816

316.9

[M-H]-

849.69772

298.3

[M+Na-2H]-

871.67967

308.3

[M]+

850.70445

309.9

[M]-

850.70555

309.9

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

1-g-linolenoyl-2-palmitoyl-3-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe