PubChemLite - 1-pentadecanoyl-2-arachidonoyl-3-nervonoyl-glycerol (C62H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-33-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,36,38,44,47,59H,4-16,18-19,21-24,29-35,37,39-43,45-46,48-58H2,1-3H3/b20-17-,27-25-,28-26-,38-36-,47-44-/t59-/m0/s1

InChIKey

CPXQGPVBVOURNE-FCUHVOOGSA-N

Compound name

[(2S)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (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]+	951.83754	336.4
[M+Na]+	973.81948	336.5
[M+NH4]+	968.86408	338.3
[M+K]+	989.79342	341.1
[M-H]-	949.82298	319.1
[M+Na-2H]-	971.80493	329.6
[M]+	950.82971	333.0
[M]-	950.83081	333.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

951.83754

336.4

[M+Na]+

973.81948

336.5

[M+NH4]+

968.86408

338.3

[M+K]+

989.79342

341.1

[M-H]-

949.82298

319.1

[M+Na-2H]-

971.80493

329.6

[M]+

950.82971

333.0

[M]-

950.83081

333.0

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

1-pentadecanoyl-2-arachidonoyl-3-nervonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe