PubChemLite - 1-palmitoleoyl-2-linoleoyl-3-a-linolenoyl-glycerol (C55H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-28,52H,4-6,8-9,11-15,18,22-23,29-51H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,27-25-,28-26-/t52-/m0/s1

InChIKey

NOOJQDXMGLPOOA-UJLFLSCOSA-N

Compound name

[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

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-palmitoleoyl-2-linoleoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe