PubChemLite - Mg(0:0/22:5(7z,10z,13z,16z,19z)/0:0) (C25H40O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(CO)CO

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)29-24(22-26)23-27/h3-4,6-7,9-10,12-13,15-16,24,26-27H,2,5,8,11,14,17-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-

InChIKey

LRBJILYYDLUADN-JLNKQSITSA-N

Compound name

1,3-dihydroxypropan-2-yl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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	209.5
[M+Na]+	427.28188	210.7
[M+NH4]+	422.32648	205.8
[M+K]+	443.25582	207.6
[M-H]-	403.28538	197.5
[M+Na-2H]-	425.26733	205.2
[M]+	404.29211	204.3
[M]-	404.29321	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.29994

209.5

[M+Na]+

427.28188

210.7

[M+NH4]+

422.32648

205.8

[M+K]+

443.25582

207.6

[M-H]-

403.28538

197.5

[M+Na-2H]-

425.26733

205.2

[M]+

404.29211

204.3

[M]-

404.29321

204.3

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

Mg(0:0/22:5(7z,10z,13z,16z,19z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe