PubChemLite - Tracylglycerol(22:1/14:1/22:2) (C61H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24-27,58H,4-14,17,20-23,28-57H2,1-3H3/b18-15-,19-16-,26-24-,27-25-/t58-/m1/s1

InChIKey

LOKPBYPRLSRHNU-ZZKVCCDWSA-N

Compound name

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-docos-13-enoate

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]+	939.83754	328.2
[M+Na]+	961.81948	332.7
[M-H]-	937.82298	311.5
[M+NH4]+	956.86408	336.3
[M+K]+	977.79342	342.5
[M+H-H2O]+	921.82752	328.2
[M+HCOO]-	983.82846	324.4
[M+CH3COO]-	997.84411	324.7
[M+Na-2H]-	959.80493	305.8
[M]+	938.82971	330.1
[M]-	938.83081	330.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.83754

328.2

[M+Na]+

961.81948

332.7

[M-H]-

937.82298

311.5

[M+NH4]+

956.86408

336.3

[M+K]+

977.79342

342.5

[M+H-H2O]+

921.82752

328.2

[M+HCOO]-

983.82846

324.4

[M+CH3COO]-

997.84411

324.7

[M+Na-2H]-

959.80493

305.8

[M]+

938.82971

330.1

[M]-

938.83081

330.1

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

Tracylglycerol(22:1/14:1/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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