PubChemLite - 1-stearidonoyl-2-stearyl-3-eicosapentaenoyl-glycerol (C59H98O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C59H98O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-56-57(62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)55-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,9-10,12,16,18-19,21,25,27-28,31-32,35,37,40-41,44,57H,4-6,8,11,13-15,17,20,22-24,26,29-30,33-34,36,38-39,42-43,45-56H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-27-,35-32-,40-37-,44-41-/t57-/m0/s1

InChIKey

YFYJXMNGNGSIPY-KLGIAUMFSA-N

Compound name

[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-octadecoxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	887.74874	313.0
[M+Na]+	909.73068	320.2
[M-H]-	885.73418	298.1
[M+NH4]+	904.77528	319.8
[M+K]+	925.70462	326.9
[M+H-H2O]+	869.73872	312.5
[M+HCOO]-	931.73966	315.7
[M+CH3COO]-	945.75531	314.1
[M+Na-2H]-	907.71613	292.9
[M]+	886.74091	312.9
[M]-	886.74201	312.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

887.74874

313.0

[M+Na]+

909.73068

320.2

[M-H]-

885.73418

298.1

[M+NH4]+

904.77528

319.8

[M+K]+

925.70462

326.9

[M+H-H2O]+

869.73872

312.5

[M+HCOO]-

931.73966

315.7

[M+CH3COO]-

945.75531

314.1

[M+Na-2H]-

907.71613

292.9

[M]+

886.74091

312.9

[M]-

886.74201

312.9

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

1-stearidonoyl-2-stearyl-3-eicosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe