PubChemLite - 1-myristoyl-2-a-linolenoyl-3-pentadecanoyl-glycerol (C50H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C50H90O6/c1-4-7-10-13-16-19-22-24-25-26-29-32-35-38-41-44-50(53)56-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,47H,4-6,8-9,11-15,17-18,20-23,26-46H2,1-3H3/b10-7-,19-16-,25-24-/t47-/m0/s1

InChIKey

FKLJQCQNVWWQPV-IWSFDNRQSA-N

Compound name

[(2S)-1-pentadecanoyloxy-3-tetradecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-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]+	787.68105	297.6
[M+Na]+	809.66299	303.2
[M-H]-	785.66649	284.0
[M+NH4]+	804.70759	305.3
[M+K]+	825.63693	309.0
[M+H-H2O]+	769.67103	298.4
[M+HCOO]-	831.67197	296.8
[M+CH3COO]-	845.68762	298.3
[M+Na-2H]-	807.64844	278.5
[M]+	786.67322	298.4
[M]-	786.67432	298.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.68105

297.6

[M+Na]+

809.66299

303.2

[M-H]-

785.66649

284.0

[M+NH4]+

804.70759

305.3

[M+K]+

825.63693

309.0

[M+H-H2O]+

769.67103

298.4

[M+HCOO]-

831.67197

296.8

[M+CH3COO]-

845.68762

298.3

[M+Na-2H]-

807.64844

278.5

[M]+

786.67322

298.4

[M]-

786.67432

298.4

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

1-myristoyl-2-a-linolenoyl-3-pentadecanoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe