PubChemLite - 1-arachidonoyl-2-vaccenoyl-3-eicsoatetraenoyl-glycerol (C61H100O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-26,28-29,33-36,42,45,58H,4-6,8-9,11-15,18,22-23,27,30-32,37-41,43-44,46-57H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,29-26-,35-33-,36-34-,45-42-/t58-/m1/s1

InChIKey

HDLGIIKYQUAULI-ICUMYAFLSA-N

Compound name

[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	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-arachidonoyl-2-vaccenoyl-3-eicsoatetraenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe