PubChemLite - 1-arachidonoyl-2-myristoleoyl-3-eicosapentaenoyl-glycerol (C57H90O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h7,10,15-20,24-27,30-33,37-38,40-41,54H,4-6,8-9,11-14,21-23,28-29,34-36,39,42-53H2,1-3H3/b10-7-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,40-37-,41-38-/t54-/m1/s1

InChIKey

USHVUTTVYYLRPH-TUMDJXHLSA-N

Compound name

[(2S)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	871.68105	311.4
[M+Na]+	893.66299	314.3
[M+NH4]+	888.70759	313.5
[M+K]+	909.63693	317.2
[M-H]-	869.66649	299.6
[M+Na-2H]-	891.64844	308.2
[M]+	870.67322	309.8
[M]-	870.67432	309.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

871.68105

311.4

[M+Na]+

893.66299

314.3

[M+NH4]+

888.70759

313.5

[M+K]+

909.63693

317.2

[M-H]-

869.66649

299.6

[M+Na-2H]-

891.64844

308.2

[M]+

870.67322

309.8

[M]-

870.67432

309.8

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

1-arachidonoyl-2-myristoleoyl-3-eicosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe