PubChemLite - Refchem:673511 (C53H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h19-20,22-23,50H,4-18,21,24-49H2,1-3H3/b22-19-,23-20-

InChIKey

KSDAXSHCJFDETR-IKJQKJQYSA-N

Compound name

[3-[(Z)-octadec-11-enoyl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-11-enoate

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]+	831.74358	308.8
[M+Na]+	853.72552	313.3
[M-H]-	829.72902	293.3
[M+NH4]+	848.77012	316.2
[M+K]+	869.69946	320.8
[M+H-H2O]+	813.73356	309.3
[M+HCOO]-	875.73450	306.1
[M+CH3COO]-	889.75015	307.0
[M+Na-2H]-	851.71097	288.1
[M]+	830.73575	310.1
[M]-	830.73685	310.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.74358

308.8

[M+Na]+

853.72552

313.3

[M-H]-

829.72902

293.3

[M+NH4]+

848.77012

316.2

[M+K]+

869.69946

320.8

[M+H-H2O]+

813.73356

309.3

[M+HCOO]-

875.73450

306.1

[M+CH3COO]-

889.75015

307.0

[M+Na-2H]-

851.71097

288.1

[M]+

830.73575

310.1

[M]-

830.73685

310.1

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

Refchem:673511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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