PubChemLite - Tg(14:0/22:4(7z,10z,13z,16z)/14:0) (C53H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3/h16,19,23-24,26-27,29,32,50H,4-15,17-18,20-22,25,28,30-31,33-49H2,1-3H3/b19-16-,24-23-,27-26-,32-29-

InChIKey

XQEDPWHDLBHRNN-VLJBNMBVSA-N

Compound name

1,3-di(tetradecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	827.71228	304.8
[M+Na]+	849.69422	310.6
[M-H]-	825.69772	291.0
[M+NH4]+	844.73882	312.8
[M+K]+	865.66816	317.1
[M+H-H2O]+	809.70226	305.5
[M+HCOO]-	871.70320	303.8
[M+CH3COO]-	885.71885	304.9
[M+Na-2H]-	847.67967	285.2
[M]+	826.70445	305.7
[M]-	826.70555	305.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.71228

304.8

[M+Na]+

849.69422

310.6

[M-H]-

825.69772

291.0

[M+NH4]+

844.73882

312.8

[M+K]+

865.66816

317.1

[M+H-H2O]+

809.70226

305.5

[M+HCOO]-

871.70320

303.8

[M+CH3COO]-

885.71885

304.9

[M+Na-2H]-

847.67967

285.2

[M]+

826.70445

305.7

[M]-

826.70555

305.7

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

Tg(14:0/22:4(7z,10z,13z,16z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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