PubChemLite - Tg(16:0/16:1(9z)/18:0)[iso6] (C53H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h21,24,50H,4-20,22-23,25-49H2,1-3H3/b24-21-/t50-/m1/s1

InChIKey

YSNGWXHIKNKBNE-NURROHNTSA-N

Compound name

[(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] octadecanoate

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]+	833.75928	310.9
[M+Na]+	855.74122	314.9
[M-H]-	831.74472	294.7
[M+NH4]+	850.78582	318.0
[M+K]+	871.71516	322.8
[M+H-H2O]+	815.74926	311.4
[M+HCOO]-	877.75020	307.4
[M+CH3COO]-	891.76585	308.0
[M+Na-2H]-	853.72667	289.8
[M]+	832.75145	312.4
[M]-	832.75255	312.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

833.75928

310.9

[M+Na]+

855.74122

314.9

[M-H]-

831.74472

294.7

[M+NH4]+

850.78582

318.0

[M+K]+

871.71516

322.8

[M+H-H2O]+

815.74926

311.4

[M+HCOO]-

877.75020

307.4

[M+CH3COO]-

891.76585

308.0

[M+Na-2H]-

853.72667

289.8

[M]+

832.75145

312.4

[M]-

832.75255

312.4

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

Tg(16:0/16:1(9z)/18:0)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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