PubChemLite - Tg(16:0/16:1(9z)/16:1(9z))[iso3] (C51H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,21-22,24,48H,4-18,20,23,25-47H2,1-3H3/b22-19-,24-21-/t48-/m0/s1

InChIKey

RUOVJPPUXXFZPC-YZEIBMOJSA-N

Compound name

[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] hexadecanoate

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]+	803.71228	302.7
[M+Na]+	825.69422	307.5
[M-H]-	801.69772	287.9
[M+NH4]+	820.73882	310.1
[M+K]+	841.66816	314.2
[M+H-H2O]+	785.70226	303.4
[M+HCOO]-	847.70320	300.7
[M+CH3COO]-	861.71885	301.9
[M+Na-2H]-	823.67967	282.7
[M]+	802.70445	303.8
[M]-	802.70555	303.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.71228

302.7

[M+Na]+

825.69422

307.5

[M-H]-

801.69772

287.9

[M+NH4]+

820.73882

310.1

[M+K]+

841.66816

314.2

[M+H-H2O]+

785.70226

303.4

[M+HCOO]-

847.70320

300.7

[M+CH3COO]-

861.71885

301.9

[M+Na-2H]-

823.67967

282.7

[M]+

802.70445

303.8

[M]-

802.70555

303.8

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)/16:1(9z))[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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