1-pentadecanoyl-2-hexadecanoyl-3-(8z,11z,14z-eicosatrienoyl)-sn-glycerol (C54H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h16,19,25-26,28,30,51H,4-15,17-18,20-24,27,29,31-50H2,1-3H3/b19-16-,26-25-,30-28-/t51-/m1/s1

InChIKey

NVBSJAZGISYRIW-TYTGEOLTSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	843.743576	309.8
[M+Na]+	865.725518	314.8
[M-H]-	841.729024	294.8
[M+NH4]+	860.770123	317.5
[M+K]+	881.699458	322.2
[M+H-H2O]+	825.733560	310.3
[M+HCOO]-	887.734501	307.6
[M+CH3COO]-	901.750151	308.4
[M+Na-2H]-	863.710966	289.3
[M]+	842.73575142	311.0
[M]-	842.73684858	311.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.743576

309.8

[M+Na]+

865.725518

314.8

[M-H]-

841.729024

294.8

[M+NH4]+

860.770123

317.5

[M+K]+

881.699458

322.2

[M+H-H2O]+

825.733560

310.3

[M+HCOO]-

887.734501

307.6

[M+CH3COO]-

901.750151

308.4

[M+Na-2H]-

863.710966

289.3

[M]+

842.73575142

311.0

[M]-

842.73684858

311.0

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

1-pentadecanoyl-2-hexadecanoyl-3-(8z,11z,14z-eicosatrienoyl)-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe