PubChemLite - 1-pentadecanoyl-2-adrenoyl-3-a-linolenoyl-glycerol (C58H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-27,29-31,34,37,55H,4-7,9-10,12-15,18,21-24,28,32-33,35-36,38-54H2,1-3H3/b11-8-,19-16-,20-17-,27-25-,30-29-,31-26-,37-34-/t55-/m0/s1

InChIKey

FUKWAVPASGDYEJ-BPIHCVSYSA-N

Compound name

[(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-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]+	891.74358	314.2
[M+Na]+	913.72552	321.0
[M-H]-	889.72902	301.1
[M+NH4]+	908.77012	323.2
[M+K]+	929.69946	328.2
[M+H-H2O]+	873.73356	314.6
[M+HCOO]-	935.73450	314.0
[M+CH3COO]-	949.75015	314.4
[M+Na-2H]-	911.71097	294.3
[M]+	890.73575	315.0
[M]-	890.73685	315.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.74358

314.2

[M+Na]+

913.72552

321.0

[M-H]-

889.72902

301.1

[M+NH4]+

908.77012

323.2

[M+K]+

929.69946

328.2

[M+H-H2O]+

873.73356

314.6

[M+HCOO]-

935.73450

314.0

[M+CH3COO]-

949.75015

314.4

[M+Na-2H]-

911.71097

294.3

[M]+

890.73575

315.0

[M]-

890.73685

315.0

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

1-pentadecanoyl-2-adrenoyl-3-a-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe