PubChemLite - Tg(14:0/o-18:0/24:1(15z)) (C59H114O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C59H114O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-35-38-41-44-47-50-53-59(61)64-56-57(55-63-58(60)52-49-46-43-40-37-21-18-15-12-9-6-3)62-54-51-48-45-42-39-36-34-27-25-23-20-17-14-11-8-5-2/h24,26,57H,4-23,25,27-56H2,1-3H3/b26-24-/t57-/m0/s1

InChIKey

OHGQZSIZFJHEIP-YONWZPPLSA-N

Compound name

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] (Z)-tetracos-15-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]+	903.87392	328.9
[M+Na]+	925.85586	331.2
[M-H]-	901.85936	307.3
[M+NH4]+	920.90046	333.2
[M+K]+	941.82980	341.6
[M+H-H2O]+	885.86390	328.0
[M+HCOO]-	947.86484	324.7
[M+CH3COO]-	961.88049	322.0
[M+Na-2H]-	923.84131	304.7
[M]+	902.86609	330.4
[M]-	902.86719	330.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.87392

328.9

[M+Na]+

925.85586

331.2

[M-H]-

901.85936

307.3

[M+NH4]+

920.90046

333.2

[M+K]+

941.82980

341.6

[M+H-H2O]+

885.86390

328.0

[M+HCOO]-

947.86484

324.7

[M+CH3COO]-

961.88049

322.0

[M+Na-2H]-

923.84131

304.7

[M]+

902.86609

330.4

[M]-

902.86719

330.4

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

Tg(14:0/o-18:0/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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