PubChemLite - 1-eicsoatetraenoyl-2-myristoleoyl-3-eicsoatetraenoyl-glycerol (C57H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,30-33,54H,4-6,9,12-14,21-23,28-29,34-53H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-

InChIKey

DIBBOZBZPSFRGW-ORJVNLIMSA-N

Compound name

[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	873.69668	308.3
[M+Na]+	895.67862	316.4
[M-H]-	871.68212	297.1
[M+NH4]+	890.72322	317.9
[M+K]+	911.65256	322.2
[M+H-H2O]+	855.68666	308.8
[M+HCOO]-	917.68760	310.0
[M+CH3COO]-	931.70325	309.8
[M+Na-2H]-	893.66407	289.6
[M]+	872.68885	308.5
[M]-	872.68995	308.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.69668

308.3

[M+Na]+

895.67862

316.4

[M-H]-

871.68212

297.1

[M+NH4]+

890.72322

317.9

[M+K]+

911.65256

322.2

[M+H-H2O]+

855.68666

308.8

[M+HCOO]-

917.68760

310.0

[M+CH3COO]-

931.70325

309.8

[M+Na-2H]-

893.66407

289.6

[M]+

872.68885

308.5

[M]-

872.68995

308.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe