PubChemLite - Tg(16:0/20:2n6/14:1(9z)) (C53H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,50H,4-14,17,20-23,26-49H2,1-3H3/b18-15-,19-16-,25-24-/t50-/m1/s1

InChIKey

YLPVHRHCOTURGA-AWNZXJQSSA-N

Compound name

[(2S)-1-hexadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

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]+	829.72798	306.8
[M+Na]+	851.70992	311.9
[M-H]-	827.71342	292.1
[M+NH4]+	846.75452	314.5
[M+K]+	867.68386	318.9
[M+H-H2O]+	811.71796	307.4
[M+HCOO]-	873.71890	304.9
[M+CH3COO]-	887.73455	305.9
[M+Na-2H]-	849.69537	286.6
[M]+	828.72015	307.8
[M]-	828.72125	307.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.72798

306.8

[M+Na]+

851.70992

311.9

[M-H]-

827.71342

292.1

[M+NH4]+

846.75452

314.5

[M+K]+

867.68386

318.9

[M+H-H2O]+

811.71796

307.4

[M+HCOO]-

873.71890

304.9

[M+CH3COO]-

887.73455

305.9

[M+Na-2H]-

849.69537

286.6

[M]+

828.72015

307.8

[M]-

828.72125

307.8

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

Tg(16:0/20:2n6/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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