PubChemLite - Tg(16:1(9z)/14:0/18:2(9z,12z)) (C51H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-28-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16,19-20,23-25,48H,4-15,17-18,21-22,26-47H2,1-3H3/b19-16-,23-20-,25-24-/t48-/m0/s1

InChIKey

UISFXCLEVHIWGH-ZWSZJGPESA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z)-octadeca-9,12-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]+	801.69668	300.6
[M+Na]+	823.67862	306.1
[M-H]-	799.68212	286.8
[M+NH4]+	818.72322	308.4
[M+K]+	839.65256	312.3
[M+H-H2O]+	783.68666	301.4
[M+HCOO]-	845.68760	299.5
[M+CH3COO]-	859.70325	300.8
[M+Na-2H]-	821.66407	281.2
[M]+	800.68885	301.6
[M]-	800.68995	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.69668

300.6

[M+Na]+

823.67862

306.1

[M-H]-

799.68212

286.8

[M+NH4]+

818.72322

308.4

[M+K]+

839.65256

312.3

[M+H-H2O]+

783.68666

301.4

[M+HCOO]-

845.68760

299.5

[M+CH3COO]-

859.70325

300.8

[M+Na-2H]-

821.66407

281.2

[M]+

800.68885

301.6

[M]-

800.68995

301.6

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

Tg(16:1(9z)/14:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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