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

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)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/h14-19,23-24,26-27,29,32,38,41,50H,4-13,20-22,25,28,30-31,33-37,39-40,42-49H2,1-3H3/b17-14-,18-15-,19-16-,24-23-,27-26-,32-29-,41-38-

InChIKey

RZBITDIGKJASJS-SKNUVUFXSA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-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	304.0
[M+Na]+	843.64732	306.0
[M+NH4]+	838.69192	306.2
[M+K]+	859.62126	308.6
[M-H]-	819.65082	291.2
[M+Na-2H]-	841.63277	300.9
[M]+	820.65755	301.9
[M]-	820.65865	301.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.66538

304.0

[M+Na]+

843.64732

306.0

[M+NH4]+

838.69192

306.2

[M+K]+

859.62126

308.6

[M-H]-

819.65082

291.2

[M+Na-2H]-

841.63277

300.9

[M]+

820.65755

301.9

[M]-

820.65865

301.9

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

1-myristoleoyl-2-osbondoyl-3-myristoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe