PubChemLite - 1-g-linolenoyl-2-adrenoyl-3-g-linolenoyl-glycerol (C61H98O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)57-66-60(63)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16-21,25-28,30-33,37-42,58H,4-15,22-24,29,34-36,43-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,40-37-,41-38-,42-39-

InChIKey

ONKIMFVXMMZHGN-QZSKNBIVSA-N

Compound name

1,3-bis[[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy]propan-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]+	927.74358	324.4
[M+Na]+	949.72552	326.9
[M+NH4]+	944.77012	326.5
[M+K]+	965.69946	330.6
[M-H]-	925.72902	311.4
[M+Na-2H]-	947.71097	320.0
[M]+	926.73575	322.6
[M]-	926.73685	322.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.74358

324.4

[M+Na]+

949.72552

326.9

[M+NH4]+

944.77012

326.5

[M+K]+

965.69946

330.6

[M-H]-

925.72902

311.4

[M+Na-2H]-

947.71097

320.0

[M]+

926.73575

322.6

[M]-

926.73685

322.6

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

1-g-linolenoyl-2-adrenoyl-3-g-linolenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe