PubChemLite - 1-nervonoyl-2-adrenoyl-3-docosapentaenoyl-glycerol (C71H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C71H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-44-41-37-33-30-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,25-30,36-37,39,41,45,47-48,50,68H,4-7,9-10,12-16,19,22-24,31-35,38,40,42-44,46,49,51-67H2,1-3H3/b11-8-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,41-37-,48-45-,50-47-/t68-/m1/s1

InChIKey

UXURLJFGOZJXGD-QUGYUQISSA-N

Compound name

[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] (Z)-tetracos-15-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]+	1067.9001	344.7
[M+Na]+	1089.8820	351.2
[M-H]-	1065.8855	329.4
[M+NH4]+	1084.9266	354.5
[M+K]+	1105.8560	362.1
[M+H-H2O]+	1049.8901	344.2
[M+HCOO]-	1111.8910	342.5
[M+CH3COO]-	1125.9067	342.8
[M+Na-2H]-	1087.8675	322.0
[M]+	1066.8923	346.9
[M]-	1066.8933	346.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1067.9001

344.7

[M+Na]+

1089.8820

351.2

[M-H]-

1065.8855

329.4

[M+NH4]+

1084.9266

354.5

[M+K]+

1105.8560

362.1

[M+H-H2O]+

1049.8901

344.2

[M+HCOO]-

1111.8910

342.5

[M+CH3COO]-

1125.9067

342.8

[M+Na-2H]-

1087.8675

322.0

[M]+

1066.8923

346.9

[M]-

1066.8933

346.9

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

1-nervonoyl-2-adrenoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe