PubChemLite - 1-adrenoyl-2-osbondoyl-3-adrenoyl-glycerol (C69H108O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C69H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-39,43-48,54,57,66H,4-15,22-24,31-33,40-42,49-53,55-56,58-65H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,57-54-

InChIKey

KMUFLJGNHLYVKE-KGGWLLKJSA-N

Compound name

[2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (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]+	1033.8219	335.5
[M+Na]+	1055.8038	344.2
[M-H]-	1031.8073	323.4
[M+NH4]+	1050.8484	346.3
[M+K]+	1071.7778	352.8
[M+H-H2O]+	1015.8119	335.3
[M+HCOO]-	1077.8128	336.5
[M+CH3COO]-	1091.8285	335.4
[M+Na-2H]-	1053.7893	314.8
[M]+	1032.8141	336.7
[M]-	1032.8151	336.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1033.8219

335.5

[M+Na]+

1055.8038

344.2

[M-H]-

1031.8073

323.4

[M+NH4]+

1050.8484

346.3

[M+K]+

1071.7778

352.8

[M+H-H2O]+

1015.8119

335.3

[M+HCOO]-

1077.8128

336.5

[M+CH3COO]-

1091.8285

335.4

[M+Na-2H]-

1053.7893

314.8

[M]+

1032.8141

336.7

[M]-

1032.8151

336.7

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

1-adrenoyl-2-osbondoyl-3-adrenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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