PubChemLite - Dg(18:1(9z)/20:5(5z,8z,11z,14z,17z)/0:0) (C41H68O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,28,30,39,42H,3-4,6,8-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3/b7-5-,13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1

InChIKey

JLJZWBKQVKCOJP-GZAZVFSZSA-N

Compound name

[(2S)-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	641.51393	260.7
[M+Na]+	663.49587	268.0
[M-H]-	639.49937	249.6
[M+NH4]+	658.54047	264.5
[M+K]+	679.46981	268.9
[M+H-H2O]+	623.50391	260.6
[M+HCOO]-	685.50485	265.8
[M+CH3COO]-	699.52050	267.5
[M+Na-2H]-	661.48132	245.3
[M]+	640.50610	259.0
[M]-	640.50720	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.51393

260.7

[M+Na]+

663.49587

268.0

[M-H]-

639.49937

249.6

[M+NH4]+

658.54047

264.5

[M+K]+

679.46981

268.9

[M+H-H2O]+

623.50391

260.6

[M+HCOO]-

685.50485

265.8

[M+CH3COO]-

699.52050

267.5

[M+Na-2H]-

661.48132

245.3

[M]+

640.50610

259.0

[M]-

640.50720

259.0

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

Dg(18:1(9z)/20:5(5z,8z,11z,14z,17z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe