Mg(22:5(4z,7z,10z,13z,16z)/0:0/0:0) (C25H40O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h6-7,9-10,12-13,15-16,18-19,24,26-27H,2-5,8,11,14,17,20-23H2,1H3/b7-6-,10-9-,13-12-,16-15-,19-18-/t24-/m0/s1

InChIKey

HDIQCISTZKHUDO-AJWITYRPSA-N

Compound name

[(2S)-2,3-dihydroxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-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]+	405.299936	209.3
[M+Na]+	427.281878	209.4
[M-H]-	403.285384	203.6
[M+NH4]+	422.326483	205.0
[M+K]+	443.255818	201.8
[M+H-H2O]+	387.289920	201.9
[M+HCOO]-	449.290861	216.1
[M+CH3COO]-	463.306511	219.4
[M+Na-2H]-	425.267326	203.2
[M]+	404.29211142	213.7
[M]-	404.29320858	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.299936

209.3

[M+Na]+

427.281878

209.4

[M-H]-

403.285384

203.6

[M+NH4]+

422.326483

205.0

[M+K]+

443.255818

201.8

[M+H-H2O]+

387.289920

201.9

[M+HCOO]-

449.290861

216.1

[M+CH3COO]-

463.306511

219.4

[M+Na-2H]-

425.267326

203.2

[M]+

404.29211142

213.7

[M]-

404.29320858

213.7

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

Mg(22:5(4z,7z,10z,13z,16z)/0:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe