PubChemLite - 1-myristoyl-2-meadoyl-3-palmitoleoyl-glycerol (C53H94O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C53H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h20,23-25,27,29,35,38,50H,4-19,21-22,26,28,30-34,36-37,39-49H2,1-3H3/b23-20-,25-24-,29-27-,38-35-/t50-/m0/s1

InChIKey

MFTUTUDZGWZYTM-ARBHFDPXSA-N

Compound name

[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	827.71228	304.8
[M+Na]+	849.69422	310.6
[M-H]-	825.69772	291.0
[M+NH4]+	844.73882	312.8
[M+K]+	865.66816	317.1
[M+H-H2O]+	809.70226	305.5
[M+HCOO]-	871.70320	303.8
[M+CH3COO]-	885.71885	304.9
[M+Na-2H]-	847.67967	285.2
[M]+	826.70445	305.7
[M]-	826.70555	305.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.71228

304.8

[M+Na]+

849.69422

310.6

[M-H]-

825.69772

291.0

[M+NH4]+

844.73882

312.8

[M+K]+

865.66816

317.1

[M+H-H2O]+

809.70226

305.5

[M+HCOO]-

871.70320

303.8

[M+CH3COO]-

885.71885

304.9

[M+Na-2H]-

847.67967

285.2

[M]+

826.70445

305.7

[M]-

826.70555

305.7

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

1-myristoyl-2-meadoyl-3-palmitoleoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe