PubChemLite - 9,12-octadecadienoic acid (9z,12z)-, 1-hexyl-12-(isohexadecyloxy)-12-oxododecyl ester (C52H98O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C52H98O4/c1-5-7-9-11-12-13-14-15-16-17-20-23-30-35-41-47-52(54)56-50(44-38-10-8-6-2)45-39-33-28-24-25-29-34-40-46-51(53)55-48-42-36-31-26-21-18-19-22-27-32-37-43-49(3)4/h12-13,15-16,49-50H,5-11,14,17-48H2,1-4H3/b13-12-,16-15-

InChIKey

ZNCBZVGPENKARD-QGLGPCELSA-N

Compound name

14-methylpentadecyl 12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoate

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]+	787.75378	302.1
[M+Na]+	809.73572	307.2
[M-H]-	785.73922	284.9
[M+NH4]+	804.78032	307.6
[M+K]+	825.70966	315.0
[M+H-H2O]+	769.74376	302.3
[M+HCOO]-	831.74470	298.9
[M+CH3COO]-	845.76035	302.8
[M+Na-2H]-	807.72117	282.1
[M]+	786.74595	302.7
[M]-	786.74705	302.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.75378

302.1

[M+Na]+

809.73572

307.2

[M-H]-

785.73922

284.9

[M+NH4]+

804.78032

307.6

[M+K]+

825.70966

315.0

[M+H-H2O]+

769.74376

302.3

[M+HCOO]-

831.74470

298.9

[M+CH3COO]-

845.76035

302.8

[M+Na-2H]-

807.72117

282.1

[M]+

786.74595

302.7

[M]-

786.74705

302.7

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

9,12-octadecadienoic acid (9z,12z)-, 1-hexyl-12-(isohexadecyloxy)-12-oxododecyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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