PubChemLite - 1-eicosenoyl-2-eicsoatetraenoyl-3-stearidonoyl-glycerol (C61H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,25-29,32,34,37-38,41,58H,4-7,10,13-16,19,22-24,30-31,33,35-36,39-40,42-57H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-25-,29-26-,32-27-,37-34-,41-38-/t58-/m1/s1

InChIKey

SZVHVMYYWJLXNP-NXUUIGKVSA-N

Compound name

[(2S)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (Z)-icos-11-enoate

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]+	929.75928	326.2
[M+Na]+	951.74122	328.3
[M+NH4]+	946.78582	328.2
[M+K]+	967.71516	332.1
[M-H]-	927.74472	312.4
[M+Na-2H]-	949.72667	321.4
[M]+	928.75145	324.1
[M]-	928.75255	324.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.75928

326.2

[M+Na]+

951.74122

328.3

[M+NH4]+

946.78582

328.2

[M+K]+

967.71516

332.1

[M-H]-

927.74472

312.4

[M+Na-2H]-

949.72667

321.4

[M]+

928.75145

324.1

[M]-

928.75255

324.1

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

1-eicosenoyl-2-eicsoatetraenoyl-3-stearidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe