PubChemLite - 1-palmityl-2-arachidonoyl-sn-glycerol (C39H70O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,40H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t38-/m0/s1

InChIKey

XJABYZRQSHIMPE-ZJLQSMOZSA-N

Compound name

[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (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]+	603.53468	258.1
[M+Na]+	625.51662	263.8
[M-H]-	601.52012	242.9
[M+NH4]+	620.56122	258.5
[M+K]+	641.49056	264.8
[M+H-H2O]+	585.52466	257.2
[M+HCOO]-	647.52560	263.6
[M+CH3COO]-	661.54125	263.3
[M+Na-2H]-	623.50207	241.6
[M]+	602.52685	256.6
[M]-	602.52795	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.53468

258.1

[M+Na]+

625.51662

263.8

[M-H]-

601.52012

242.9

[M+NH4]+

620.56122

258.5

[M+K]+

641.49056

264.8

[M+H-H2O]+

585.52466

257.2

[M+HCOO]-

647.52560

263.6

[M+CH3COO]-

661.54125

263.3

[M+Na-2H]-

623.50207

241.6

[M]+

602.52685

256.6

[M]-

602.52795

256.6

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

1-palmityl-2-arachidonoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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