PubChemLite - 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]+	405.29994	209.3
[M+Na]+	427.28188	209.4
[M-H]-	403.28538	203.6
[M+NH4]+	422.32648	205.0
[M+K]+	443.25582	201.8
[M+H-H2O]+	387.28992	201.9
[M+HCOO]-	449.29086	216.1
[M+CH3COO]-	463.30651	219.4
[M+Na-2H]-	425.26733	203.2
[M]+	404.29211	213.7
[M]-	404.29321	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.29994

209.3

[M+Na]+

427.28188

209.4

[M-H]-

403.28538

203.6

[M+NH4]+

422.32648

205.0

[M+K]+

443.25582

201.8

[M+H-H2O]+

387.28992

201.9

[M+HCOO]-

449.29086

216.1

[M+CH3COO]-

463.30651

219.4

[M+Na-2H]-

425.26733

203.2

[M]+

404.29211

213.7

[M]-

404.29321

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