PubChemLite - 28:7(n-6) (C28H42O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O

InChI

InChI=1S/C28H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2-5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-

InChIKey

FQYWAQLILQWTQT-QAYSHOGESA-N

Compound name

(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-octacosa-4,7,10,13,16,19,22-heptaenoic acid

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]+	411.32576	212.0
[M+Na]+	433.30770	212.3
[M-H]-	409.31120	207.2
[M+NH4]+	428.35230	208.3
[M+K]+	449.28164	202.0
[M+H-H2O]+	393.31574	204.5
[M+HCOO]-	455.31668	223.9
[M+CH3COO]-	469.33233	224.1
[M+Na-2H]-	431.29315	206.1
[M]+	410.31793	215.8
[M]-	410.31903	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.32576

212.0

[M+Na]+

433.30770

212.3

[M-H]-

409.31120

207.2

[M+NH4]+

428.35230

208.3

[M+K]+

449.28164

202.0

[M+H-H2O]+

393.31574

204.5

[M+HCOO]-

455.31668

223.9

[M+CH3COO]-

469.33233

224.1

[M+Na-2H]-

431.29315

206.1

[M]+

410.31793

215.8

[M]-

410.31903

215.8

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

28:7(n-6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe