PubChemLite - 1,2,3-tri-(9z,12z-heptadecadienoyl)-glycerol (C54H92O6)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC

InChI

InChI=1S/C54H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-18,22-27,51H,4-12,19-21,28-50H2,1-3H3/b16-13-,17-14-,18-15-,25-22-,26-23-,27-24-

InChIKey

JRBIJOICJQMFAJ-HXSDIMAOSA-N

Compound name

2,3-bis[[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-heptadeca-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]+	837.69668	304.2
[M+Na]+	859.67862	311.0
[M-H]-	835.68212	291.7
[M+NH4]+	854.72322	312.9
[M+K]+	875.65256	317.0
[M+H-H2O]+	819.68666	304.9
[M+HCOO]-	881.68760	304.5
[M+CH3COO]-	895.70325	305.3
[M+Na-2H]-	857.66407	285.2
[M]+	836.68885	304.8
[M]-	836.68995	304.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.69668

304.2

[M+Na]+

859.67862

311.0

[M-H]-

835.68212

291.7

[M+NH4]+

854.72322

312.9

[M+K]+

875.65256

317.0

[M+H-H2O]+

819.68666

304.9

[M+HCOO]-

881.68760

304.5

[M+CH3COO]-

895.70325

305.3

[M+Na-2H]-

857.66407

285.2

[M]+

836.68885

304.8

[M]-

836.68995

304.8

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

1,2,3-tri-(9z,12z-heptadecadienoyl)-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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