Tg(16:0/14:0/20:1(11z)) (C53H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-31-28-23-20-17-14-11-8-5-2/h24-25,50H,4-23,26-49H2,1-3H3/b25-24-/t50-/m0/s1

InChIKey

KGKSTWKYHYAUPK-WTDFYVPFSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-tetradecanoyloxypropyl] (Z)-icos-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]+	833.759276	310.9
[M+Na]+	855.741218	314.9
[M-H]-	831.744724	294.7
[M+NH4]+	850.785823	318.0
[M+K]+	871.715158	322.8
[M+H-H2O]+	815.749260	311.4
[M+HCOO]-	877.750201	307.4
[M+CH3COO]-	891.765851	308.0
[M+Na-2H]-	853.726666	289.8
[M]+	832.75145142	312.4
[M]-	832.75254858	312.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

833.759276

310.9

[M+Na]+

855.741218

314.9

[M-H]-

831.744724

294.7

[M+NH4]+

850.785823

318.0

[M+K]+

871.715158

322.8

[M+H-H2O]+

815.749260

311.4

[M+HCOO]-

877.750201

307.4

[M+CH3COO]-

891.765851

308.0

[M+Na-2H]-

853.726666

289.8

[M]+

832.75145142

312.4

[M]-

832.75254858

312.4

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

Tg(16:0/14:0/20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe