PubChemLite - 1-oleoyl-2-behenoyl-3-a-linolenoyl-glycerol (C61H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h8,11,17,20,26-27,32-33,58H,4-7,9-10,12-16,18-19,21-25,28-31,34-57H2,1-3H3/b11-8-,20-17-,32-26-,33-27-/t58-/m1/s1

InChIKey

MSUBTQPZOUPMQD-NVQONJOPSA-N

Compound name

[(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] docosanoate

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.

1-oleoyl-2-behenoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe