PubChemLite - 1-myristoleoyl-2-eicsoatetraenoyl-3-myristoleoyl-glycerol (C51H86O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H86O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-20-17-14-11-8-5-2)47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3/h7,10,14-19,23-24,26-27,48H,4-6,8-9,11-13,20-22,25,28-47H2,1-3H3/b10-7-,17-14-,18-15-,19-16-,24-23-,27-26-

InChIKey

SCWWNCBZILUYSA-YYCNXRDXSA-N

Compound name

1,3-bis[[(Z)-tetradec-9-enoyl]oxy]propan-2-yl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

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]+	795.64974	295.2
[M+Na]+	817.63168	302.5
[M-H]-	793.63518	283.8
[M+NH4]+	812.67628	303.9
[M+K]+	833.60562	307.2
[M+H-H2O]+	777.63972	296.1
[M+HCOO]-	839.64066	296.6
[M+CH3COO]-	853.65631	297.6
[M+Na-2H]-	815.61713	277.2
[M]+	794.64191	295.4
[M]-	794.64301	295.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

795.64974

295.2

[M+Na]+

817.63168

302.5

[M-H]-

793.63518

283.8

[M+NH4]+

812.67628

303.9

[M+K]+

833.60562

307.2

[M+H-H2O]+

777.63972

296.1

[M+HCOO]-

839.64066

296.6

[M+CH3COO]-

853.65631

297.6

[M+Na-2H]-

815.61713

277.2

[M]+

794.64191

295.4

[M]-

794.64301

295.4

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

1-myristoleoyl-2-eicsoatetraenoyl-3-myristoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe