PubChemLite - 1-palmitoleoyl-2-arachidonoyl-3-palmitoleoyl-glycerol (C55H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h16,19-21,23-26,28,31,37,40,52H,4-15,17-18,22,27,29-30,32-36,38-39,41-51H2,1-3H3/b19-16-,23-20-,24-21-,26-25-,31-28-,40-37-

InChIKey

CHRYHUJWYCMPNN-MPNNAWNSSA-N

Compound name

1,3-bis[[(Z)-hexadec-9-enoyl]oxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	851.71228	312.5
[M+Na]+	873.69422	313.8
[M+NH4]+	868.73882	314.6
[M+K]+	889.66816	316.9
[M-H]-	849.69772	298.3
[M+Na-2H]-	871.67967	308.3
[M]+	850.70445	309.9
[M]-	850.70555	309.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

851.71228

312.5

[M+Na]+

873.69422

313.8

[M+NH4]+

868.73882

314.6

[M+K]+

889.66816

316.9

[M-H]-

849.69772

298.3

[M+Na-2H]-

871.67967

308.3

[M]+

850.70445

309.9

[M]-

850.70555

309.9

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

1-palmitoleoyl-2-arachidonoyl-3-palmitoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe