PubChemLite - 1-adrenoyl-2-oleoyl-3-adrenoyl-glycerol (C65H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC/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/C65H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-29,32-36,39-40,42-43,62H,4-15,18,21-24,30-31,37-38,41,44-61H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-40-

InChIKey

HFHPYHOBHUFGME-UZLBHJFASA-N

Compound name

[3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]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]+	985.82188	338.8
[M+Na]+	1007.8038	340.5
[M+NH4]+	1002.8484	340.7
[M+K]+	1023.7778	345.0
[M-H]-	983.80732	323.7
[M+Na-2H]-	1005.7893	332.8
[M]+	984.81405	336.4
[M]-	984.81515	336.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

985.82188

338.8

[M+Na]+

1007.8038

340.5

[M+NH4]+

1002.8484

340.7

[M+K]+

1023.7778

345.0

[M-H]-

983.80732

323.7

[M+Na-2H]-

1005.7893

332.8

[M]+

984.81405

336.4

[M]-

984.81515

336.4

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

1-adrenoyl-2-oleoyl-3-adrenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe