PubChemLite - 1-myristoleoyl-2-docosapentaenoyl-3-myristoleoyl-glycerol (C53H88O6)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C53H88O6/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/h7,10,14-19,23-24,26-27,29,32,50H,4-6,8-9,11-13,20-22,25,28,30-31,33-49H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,27-26-,32-29-

InChIKey

GONYQPBWLGJSDU-PMNJKKFWSA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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]+	821.66538	299.6
[M+Na]+	843.64732	307.1
[M-H]-	819.65082	288.2
[M+NH4]+	838.69192	308.6
[M+K]+	859.62126	312.3
[M+H-H2O]+	803.65536	300.3
[M+HCOO]-	865.65630	301.1
[M+CH3COO]-	879.67195	301.7
[M+Na-2H]-	841.63277	281.4
[M]+	820.65755	299.8
[M]-	820.65865	299.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.66538

299.6

[M+Na]+

843.64732

307.1

[M-H]-

819.65082

288.2

[M+NH4]+

838.69192

308.6

[M+K]+

859.62126

312.3

[M+H-H2O]+

803.65536

300.3

[M+HCOO]-

865.65630

301.1

[M+CH3COO]-

879.67195

301.7

[M+Na-2H]-

841.63277

281.4

[M]+

820.65755

299.8

[M]-

820.65865

299.8

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

1-myristoleoyl-2-docosapentaenoyl-3-myristoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe